<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.37062752" y3="-0.75754446" z3="1.62501768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63335911" y3="-0.01046204" z3="1.96907044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64099958" y3="-0.50883777" z3="0.58478314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.86998546" y3="-1.74189931" z3="1.61652973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.60082389" y3="-0.77388967" z3="2.52822478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.33469427" y3="-1.50581352" z3="2.14350558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.10139209" y3="0.21176993" z3="2.49195488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26728956" y3="-1.11325227" z3="3.98008715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53832646" y3="-0.38080264" z3="4.37452547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.7711774" y3="-2.10024657" z3="4.02625018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50638601" y3="-1.13181259" z3="4.89026709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.22891362" y3="-1.88517811" z3="4.5366678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.99168775" y3="-0.13926737" z3="4.86459858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.12230375" y3="-1.44686071" z3="6.30473583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48592335" y3="-0.78078618" z3="8.11400059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.76414774" y3="-1.61466225" z3="8.78124267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2933098" y3="0.08999162" z3="8.76562287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20552049" y3="-1.12273984" z3="7.34639356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.97617773" y3="-0.29894871" z3="6.645198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38683545" y3="-2.0198029" z3="6.7232324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01184027" y3="-1.37803082" z3="8.26469441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3019126" y3="-2.13288356" z3="9.01881204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21680706" y3="-0.45282434" z3="8.82882154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25123217" y3="-1.85783696" z3="7.54447286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.03582513" y3="-2.81703145" z3="7.03694957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.02417183" y3="-2.08035952" z3="8.30193165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81712182" y3="-0.86398443" z3="6.53114867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.77105826" y3="-1.22620234" z3="6.11088115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.12655901" y3="-0.70008298" z3="5.68564157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00878128" y3="0.11728859" z3="7.0022931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31335342" y3="-2.64996832" z3="6.72158639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64246807" y3="-2.55205331" z3="7.75762513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.64448928" y3="-0.45937469" z3="7.18848437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.6057954" y3="0.54180393" z3="6.73927828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.84732856" y3="2.41037204" z3="7.87024164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79073122" y3="1.84546857" z3="6.9232364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70320205" y3="3.47693499" z3="7.62683489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.87125254" y3="2.29106903" z3="8.26773016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80411631" y3="1.93530873" z3="8.88072675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.7953208" y3="2.02601693" z3="8.43941353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.80929266" y3="2.61700921" z3="9.74996803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.01798352" y3="0.51521278" z3="9.40413239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.94207807" y3="0.48667188" z3="10.01412365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.20242684" y3="0.21922297" z3="10.08415312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.22183512" y3="-0.60719797" z3="8.39465091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.17267144" y3="-1.80719183" z3="8.84107568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.02106142" y3="-0.36697449" z3="7.65453552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.3706,-.7575,1.625;-1.6334,-.0105,1.9691;-2.641,-.5088,.5848;-1.87,-1.7419,1.6165;-3.6008,-.7739,2.5282;-4.3347,-1.5058,2.1435;-4.1014,.2118,2.492;-3.2673,-1.1133,3.9801;-2.5383,-.3808,4.3745;-2.7712,-2.1002,4.0263;-4.5064,-1.1318,4.8903;-5.2289,-1.8852,4.5367;-4.9917,-.1393,4.8646;-4.1223,-1.4469,6.3047;-2.4859,-.7808,8.114;-2.7641,-1.6147,8.7812;-2.2933,.09,8.7656;-1.2055,-1.1227,7.3464;-.9762,-.2989,6.6452;-1.3868,-2.0198,6.7232;-.0118,-1.378,8.2647;-.3019,-2.1329,9.0188;.2168,-.4528,8.8288;1.2512,-1.8578,7.5445;1.0358,-2.817,7.0369;2.0242,-2.0804,8.3019;1.8171,-.864,6.5311;2.7711,-1.2262,6.1109;1.1266,-.7001,5.6856;2.0088,.1173,7.0023;-4.3134,-2.65,6.7216;-4.6425,-2.5521,7.7576;-3.6445,-.4594,7.1885;-3.6058,.5418,6.7393;-5.8473,2.4104,7.8702;-5.7907,1.8455,6.9232;-5.7032,3.4769,7.6268;-6.8713,2.2911,8.2677;-4.8041,1.9353,8.8807;-3.7953,2.026,8.4394;-4.8093,2.617,9.75;-5.018,.5152,9.4041;-5.9421,.4867,10.0141;-4.2024,.2192,10.0842;-5.2218,-.6072,8.3947;-5.1727,-1.8072,8.8411;-6.0211,-.367,7.6545;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264120613179</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.030429686915 0.002813634613 0.030694922065 0.005647662011</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125870458 0.000058633 0.000089509 0.000155201 0.000255777 0.000305466 0.000619665 0.000866348 0.001247966 0.001284787 0.001539973 0.001632937 0.002102420 0.002813892 0.003026816 0.003608521 0.004460110 0.005770274 0.007040692 0.007638174 0.010289369 0.011011417 0.013743739 0.014053318 0.016725074 0.018595052 0.021527503 0.023380394 0.025492586 0.027391992 0.030578922 0.031975242 0.033252662 0.034327832 0.037936583 0.040844240 0.042096981 0.042803011 0.046798326 0.046983615 0.049662063 0.051629539 0.052035959 0.052969929 0.054128142 0.057012307 0.057418396 0.058169821 0.063545312 0.064985375 0.067408090 0.071013086 0.072246679 0.075404460 0.076213958 0.078099722 0.079100877 0.080621675 0.082599879 0.083268659 0.093144153 0.095803999 0.103072335 0.106981311 0.108272487 0.111748739 0.112756166 0.113561927 0.117446517 0.119468244 0.123588972 0.131637818 0.133300736 0.136442793 0.139796665 0.143278628 0.149660948 0.158035045 0.159276996 0.163170849 0.165742938 0.172756899 0.174518731 0.180350420 0.195809671 0.203905559 0.207796292 0.214693364 0.222523489 0.232402749 0.236969557 0.284471492 0.299656257 0.312725166 0.329329592 0.373444491 0.399455531 0.426215729 0.483303312 0.522097035 0.533478773 0.578180481 0.603795868 0.620868106 0.632108528 0.700735491 0.748811688 0.755178008 0.763953900 0.769877316 0.776360248 0.777944915 0.782297853 0.785131253 0.798244222 0.799525807 0.804777766 0.824920288 0.826393666 0.832937355 0.837827807 0.859588779 0.861380106 0.874134599 0.886927280 0.890628995 0.902061826 0.905072156 0.910504033 0.920032657 0.932151676 0.940415978 1.038859277 1.069649197 1.293276005</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.3711554" y3="-0.75789228" z3="1.62512724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63408788" y3="-0.01078449" z3="1.96972267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64079122" y3="-0.50902192" z3="0.58470434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.87019157" y3="-1.74210664" z3="1.61680462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.60203173" y3="-0.77455738" z3="2.52747679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.33574878" y3="-1.50610802" z3="2.14182161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.10221355" y3="0.21134421" z3="2.49108112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27091895" y3="-1.11358032" z3="3.97958672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54159541" y3="-0.38160703" z3="4.37442255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.7745072" y3="-2.10054077" z3="4.0273262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50983707" y3="-1.12871195" z3="4.89035865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.23246899" y3="-1.88400203" z3="4.54108311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.99546393" y3="-0.13664222" z3="4.85954098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1191018" y3="-1.43673204" z3="6.30464587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48460865" y3="-0.77862002" z3="8.11381458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.76765348" y3="-1.61292347" z3="8.77880928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2934106" y3="0.09140691" z3="8.76685655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2018327" y3="-1.123349" z3="7.35033658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.97333626" y3="-0.3002276" z3="6.64823014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38578252" y3="-2.01971547" z3="6.72711987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00869515" y3="-1.37864288" z3="8.26771784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29863027" y3="-2.13382963" z3="9.02152489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22011301" y3="-0.45326837" z3="8.83146294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2531339" y3="-1.85829704" z3="7.54545842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.0363789" y3="-2.81702878" z3="7.03761509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.02704002" y3="-2.08133775" z3="8.30170067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81757042" y3="-0.86414871" z3="6.53151906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7713871" y3="-1.22597616" z3="6.11065077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.12639632" y3="-0.70066154" z3="5.68642643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00900762" y3="0.11731296" z3="7.0023834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30960406" y3="-2.64819658" z3="6.72313881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.63300521" y3="-2.55531903" z3="7.74119357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.62141456" y3="-0.45580844" z3="7.16666345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.58787615" y3="0.54744956" z3="6.72425134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.84773388" y3="2.40862579" z3="7.86934881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79107459" y3="1.84384306" z3="6.92236845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70271233" y3="3.4752017" z3="7.62615681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.87175052" y3="2.29110834" z3="8.26718692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80460716" y3="1.93277112" z3="8.87948207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.79601691" y3="2.02107489" z3="8.43765793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.80803919" y3="2.61630431" z3="9.74748353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0218678" y3="0.51452435" z3="9.40951339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.94181718" y3="0.49810346" z3="10.02726198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.20330471" y3="0.21679133" z3="10.0850488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.25253004" y3="-0.61493416" z3="8.41596983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.17924598" y3="-1.80849122" z3="8.84049397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.0318479" y3="-0.37346177" z3="7.6568032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.3712,-.7579,1.6251;-1.6341,-.0108,1.9697;-2.6408,-.509,.5847;-1.8702,-1.7421,1.6168;-3.602,-.7746,2.5275;-4.3357,-1.5061,2.1418;-4.1022,.2113,2.4911;-3.2709,-1.1136,3.9796;-2.5416,-.3816,4.3744;-2.7745,-2.1005,4.0273;-4.5098,-1.1287,4.8904;-5.2325,-1.884,4.5411;-4.9955,-.1366,4.8595;-4.1191,-1.4367,6.3046;-2.4846,-.7786,8.1138;-2.7677,-1.6129,8.7788;-2.2934,.0914,8.7669;-1.2018,-1.1233,7.3503;-.9733,-.3002,6.6482;-1.3858,-2.0197,6.7271;-.0087,-1.3786,8.2677;-.2986,-2.1338,9.0215;.2201,-.4533,8.8315;1.2531,-1.8583,7.5455;1.0364,-2.817,7.0376;2.027,-2.0813,8.3017;1.8176,-.8641,6.5315;2.7714,-1.226,6.1107;1.1264,-.7007,5.6864;2.009,.1173,7.0024;-4.3096,-2.6482,6.7231;-4.633,-2.5553,7.7412;-3.6214,-.4558,7.1667;-3.5879,.5474,6.7243;-5.8477,2.4086,7.8693;-5.7911,1.8438,6.9224;-5.7027,3.4752,7.6262;-6.8718,2.2911,8.2672;-4.8046,1.9328,8.8795;-3.796,2.0211,8.4377;-4.808,2.6163,9.7475;-5.0219,.5145,9.4095;-5.9418,.4981,10.0273;-4.2033,.2168,10.085;-5.2525,-.6149,8.416;-5.1792,-1.8085,8.8405;-6.0318,-.3735,7.6568;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263458994431</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010663422730 0.001156254272 0.031869270624 0.008145218900</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.108055440 -0.000109780 0.000062932 0.000125164 0.000254465 0.000298244 0.000604290 0.000866087 0.001180560 0.001276054 0.001535157 0.001632302 0.001998673 0.002740153 0.002976771 0.003258624 0.004473937 0.005016295 0.006144056 0.007551987 0.010145653 0.010990560 0.012240297 0.014098528 0.016479762 0.018495662 0.021234325 0.023375809 0.025492149 0.027392846 0.030557370 0.031790004 0.033238822 0.034326443 0.037520272 0.040670628 0.042095799 0.042805006 0.046820452 0.046981865 0.049397224 0.051612851 0.051884661 0.052969011 0.054111830 0.057012246 0.057429965 0.058184335 0.063553071 0.064987922 0.067409408 0.071009052 0.072230602 0.075396540 0.076216342 0.078100192 0.079102563 0.080630488 0.082598090 0.083277222 0.093132394 0.095798339 0.103071019 0.106938124 0.108149478 0.111754589 0.112749819 0.113573070 0.117182145 0.119469630 0.123567476 0.131621209 0.133295800 0.136455723 0.139783883 0.143267438 0.149678644 0.158066113 0.159301824 0.163158930 0.165778398 0.172816526 0.174597011 0.180348506 0.195797069 0.204083574 0.207900430 0.214753331 0.222511623 0.232549408 0.236972434 0.284469904 0.299988047 0.313218590 0.329744476 0.373641611 0.399847032 0.426330811 0.483305841 0.522304417 0.533481882 0.578182921 0.603795964 0.620869465 0.632108912 0.700739874 0.748813848 0.755180029 0.763960835 0.769877047 0.776373127 0.777971136 0.782299837 0.785134678 0.798245060 0.799525931 0.804777737 0.824919951 0.826393676 0.832939561 0.837832248 0.859600990 0.861394706 0.874137410 0.886961212 0.890631061 0.902087100 0.905092015 0.910528121 0.920032486 0.932158072 0.940425487 1.039045089 1.069724411 1.293382419</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.37300306" y3="-0.75887305" z3="1.62366709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.63711534" y3="-0.01180618" z3="1.97108578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.6390862" y3="-0.50979519" z3="0.58238881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.8716922" y3="-1.74294975" z3="1.6171659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.60668746" y3="-0.77558443" z3="2.5220967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.33964146" y3="-1.50691784" z3="2.13464995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.10626366" y3="0.21061179" z3="2.48457716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2799727" y3="-1.1133943" z3="3.97478325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54864389" y3="-0.38316319" z3="4.36937244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.78635878" y3="-2.10167039" z3="4.02656629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.5169393" y3="-1.12125141" z3="4.88730059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.24171878" y3="-1.87868785" z3="4.54694596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.00264939" y3="-0.12929936" z3="4.85054017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1136998" y3="-1.42528337" z3="6.30047779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48018779" y3="-0.77117889" z3="8.11125588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.77330131" y3="-1.60574414" z3="8.77163696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29102407" y3="0.0971347" z3="8.76749597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19282111" y3="-1.12305209" z3="7.35786447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.96063411" y3="-0.30270629" z3="6.6540152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37958319" y3="-2.02000279" z3="6.73669468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00097192" y3="-1.37982432" z3="8.2758468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.2901059" y3="-2.13586658" z3="9.02917469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22978731" y3="-0.4550581" z3="8.83987251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25864418" y3="-1.85956046" z3="7.54925476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.03922" y3="-2.81754186" z3="7.0411169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.03546682" y3="-2.08373468" z3="8.30216958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81958043" y3="-0.86503596" z3="6.53348343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7730389" y3="-1.22567898" z3="6.11079248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.12663064" y3="-0.70309718" z3="5.68957544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01041482" y3="0.11710595" z3="7.00322731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29880172" y3="-2.63835526" z3="6.72465033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64328309" y3="-2.53505408" z3="7.74979753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.59582489" y3="-0.44471794" z3="7.14323039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.55600688" y3="0.55751839" z3="6.69969197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.84905035" y3="2.4013983" z3="7.86821241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79292494" y3="1.83643389" z3="6.92134498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69970557" y3="3.46730008" z3="7.62462029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.87393751" y3="2.2891581" z3="8.26546617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80760947" y3="1.92347469" z3="8.8790787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.79968153" y3="2.00265249" z3="8.43483047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.80523796" y3="2.61112865" z3="9.74365552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03170251" y3="0.5087074" z3="9.41786071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.94463583" y3="0.50726239" z3="10.04777719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.20831811" y3="0.20673041" z3="10.0857314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.28097456" y3="-0.6177242" z3="8.43128234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.18323186" y3="-1.81336178" z3="8.83255602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.04723895" y3="-0.38130808" z3="7.66047052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.373,-.7589,1.6237;-1.6371,-.0118,1.9711;-2.6391,-.5098,.5824;-1.8717,-1.7429,1.6172;-3.6067,-.7756,2.5221;-4.3396,-1.5069,2.1346;-4.1063,.2106,2.4846;-3.28,-1.1134,3.9748;-2.5486,-.3832,4.3694;-2.7864,-2.1017,4.0266;-4.5169,-1.1213,4.8873;-5.2417,-1.8787,4.5469;-5.0026,-.1293,4.8505;-4.1137,-1.4253,6.3005;-2.4802,-.7712,8.1113;-2.7733,-1.6057,8.7716;-2.291,.0971,8.7675;-1.1928,-1.1231,7.3579;-.9606,-.3027,6.654;-1.3796,-2.02,6.7367;-.001,-1.3798,8.2758;-.2901,-2.1359,9.0292;.2298,-.4551,8.8399;1.2586,-1.8596,7.5493;1.0392,-2.8175,7.0411;2.0355,-2.0837,8.3022;1.8196,-.865,6.5335;2.773,-1.2257,6.1108;1.1266,-.7031,5.6896;2.0104,.1171,7.0032;-4.2988,-2.6384,6.7247;-4.6433,-2.5351,7.7498;-3.5958,-.4447,7.1432;-3.556,.5575,6.6997;-5.8491,2.4014,7.8682;-5.7929,1.8364,6.9213;-5.6997,3.4673,7.6246;-6.8739,2.2892,8.2655;-4.8076,1.9235,8.8791;-3.7997,2.0027,8.4348;-4.8052,2.6111,9.7437;-5.0317,.5087,9.4179;-5.9446,.5073,10.0478;-4.2083,.2067,10.0857;-5.281,-.6177,8.4313;-5.1832,-1.8134,8.8326;-6.0472,-.3813,7.6605;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263708778984</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003579041253 0.000757584079 0.021430205070 0.008421998867</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112630873 0.000015161 0.000071741 0.000124717 0.000256829 0.000297530 0.000610318 0.000866983 0.001240015 0.001276656 0.001539545 0.001630417 0.002082474 0.002824733 0.003013836 0.003711613 0.004478055 0.005873290 0.007198023 0.007591305 0.010276638 0.011063950 0.014030417 0.014818447 0.016773528 0.018822164 0.021923345 0.023616908 0.025528120 0.027399196 0.030619694 0.032102754 0.033280796 0.034332283 0.038542479 0.041134026 0.042118069 0.042820990 0.046861462 0.047029915 0.050151499 0.051641275 0.052297403 0.052971887 0.054249462 0.057013326 0.057445502 0.058223240 0.063556471 0.065217080 0.067409709 0.071016145 0.072265810 0.075393587 0.076220562 0.078100013 0.079108300 0.080633017 0.082606350 0.083296670 0.093156563 0.095810365 0.103071606 0.106974915 0.108340888 0.111755206 0.112775404 0.113580659 0.117702617 0.119562446 0.123953972 0.131740908 0.133302013 0.136459082 0.139917659 0.143347727 0.149770394 0.158066315 0.159320179 0.163244147 0.165780582 0.172821516 0.174671158 0.180353374 0.195795995 0.204308922 0.208346512 0.214797315 0.222641021 0.232920073 0.236975208 0.284545675 0.300767181 0.315185314 0.331183280 0.374333301 0.400299328 0.426896677 0.483327368 0.522472384 0.533508353 0.578186159 0.603814988 0.620964491 0.632109801 0.700743201 0.748818461 0.755181725 0.763962357 0.769906897 0.776384919 0.777975510 0.782306086 0.785135536 0.798245310 0.799525923 0.804779068 0.824957598 0.826399392 0.832943959 0.837833538 0.859601064 0.861394461 0.874164463 0.886965897 0.890643260 0.902089399 0.905100193 0.910540940 0.920044142 0.932158505 0.940449855 1.039043081 1.069984576 1.293380043</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.38294031" y3="-0.76263771" z3="1.61621575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.6486179" y3="-0.01517351" z3="1.96617316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64371927" y3="-0.51515347" z3="0.57322039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.88144689" y3="-1.74666895" z3="1.61394754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.61990351" y3="-0.777584" z3="2.51055193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.35191762" y3="-1.50970531" z3="2.12269594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11912758" y3="0.20867077" z3="2.46954047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29233663" y3="-1.11258588" z3="3.96393728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55267994" y3="-0.38712439" z3="4.35173699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.80778898" y3="-2.10518431" z3="4.01714118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52247232" y3="-1.10699171" z3="4.88553144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.25665824" y3="-1.85913042" z3="4.55313764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.0007645" y3="-0.11127864" z3="4.84999317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11215954" y3="-1.4134474" z3="6.29729293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47333519" y3="-0.7613515" z3="8.11002179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7717256" y3="-1.59298058" z3="8.77118697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28479014" y3="0.10881099" z3="8.76431631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18240012" y3="-1.11994946" z3="7.36499806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.94179518" y3="-0.30305431" z3="6.65995123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.36817621" y3="-2.01872308" z3="6.74628201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00691762" y3="-1.37917872" z3="8.2874077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28348208" y3="-2.13525776" z3="9.04031384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23983357" y3="-0.45554018" z3="8.85256119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26680042" y3="-1.86077197" z3="7.561265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.04723925" y3="-2.81997409" z3="7.05551849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.04485185" y3="-2.08334982" z3="8.31349647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82663088" y3="-0.86876476" z3="6.54224942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.78020858" y3="-1.22953348" z3="6.11993052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.13314644" y3="-0.71033204" z3="5.69817077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01658395" y3="0.11514062" z3="7.00870197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30221887" y3="-2.62327643" z3="6.72364376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.6503916" y3="-2.51697985" z3="7.74581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.59076978" y3="-0.43458301" z3="7.14313708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.54234334" y3="0.56583711" z3="6.69488606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85024581" y3="2.39077424" z3="7.86829776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79448876" y3="1.82136677" z3="6.92401467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69706004" y3="3.45484173" z3="7.61985185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.87611322" y3="2.28298526" z3="8.26439031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81100727" y3="1.91471204" z3="8.88225187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8030301" y3="1.98784952" z3="8.43767173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.80696266" y3="2.60423398" z3="9.7449683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03643658" y3="0.50117891" z3="9.41989333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.95072999" y3="0.49469835" z3="10.04654813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2150916" y3="0.19559995" z3="10.08838699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.27424697" y3="-0.6166978" z3="8.42428343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1767358" y3="-1.81409904" z3="8.82300547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.04358648" y3="-0.38029937" z3="7.65682357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.3829,-.7626,1.6162;-1.6486,-.0152,1.9662;-2.6437,-.5152,.5732;-1.8814,-1.7467,1.6139;-3.6199,-.7776,2.5106;-4.3519,-1.5097,2.1227;-4.1191,.2087,2.4695;-3.2923,-1.1126,3.9639;-2.5527,-.3871,4.3517;-2.8078,-2.1052,4.0171;-4.5225,-1.107,4.8855;-5.2567,-1.8591,4.5531;-5.0008,-.1113,4.85;-4.1122,-1.4134,6.2973;-2.4733,-.7614,8.11;-2.7717,-1.593,8.7712;-2.2848,.1088,8.7643;-1.1824,-1.1199,7.365;-.9418,-.3031,6.66;-1.3682,-2.0187,6.7463;.0069,-1.3792,8.2874;-.2835,-2.1353,9.0403;.2398,-.4555,8.8526;1.2668,-1.8608,7.5613;1.0472,-2.82,7.0555;2.0449,-2.0833,8.3135;1.8266,-.8688,6.5422;2.7802,-1.2295,6.1199;1.1331,-.7103,5.6982;2.0166,.1151,7.0087;-4.3022,-2.6233,6.7236;-4.6504,-2.517,7.7458;-3.5908,-.4346,7.1431;-3.5423,.5658,6.6949;-5.8502,2.3908,7.8683;-5.7945,1.8214,6.924;-5.6971,3.4548,7.6199;-6.8761,2.283,8.2644;-4.811,1.9147,8.8823;-3.803,1.9878,8.4377;-4.807,2.6042,9.745;-5.0364,.5012,9.4199;-5.9507,.4947,10.0465;-4.2151,.1956,10.0884;-5.2742,-.6167,8.4243;-5.1767,-1.8141,8.823;-6.0436,-.3803,7.6568;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263874460444</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001755509756 0.000354051898 0.027489574977 0.008421356629</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112885373 -0.000291980 0.000065684 0.000119031 0.000256655 0.000301671 0.000586761 0.000866687 0.001241940 0.001271631 0.001532155 0.001631860 0.002038780 0.002834140 0.003008712 0.003773944 0.004476081 0.005909564 0.007394496 0.007838897 0.010296538 0.011061935 0.014046467 0.014850018 0.016781768 0.018817467 0.021907335 0.023618396 0.025537020 0.027400166 0.030622491 0.032107778 0.033282018 0.034333243 0.038583207 0.041190951 0.042117592 0.042819732 0.046870959 0.047045123 0.050248383 0.051642223 0.052375572 0.052973450 0.054300374 0.057014391 0.057485061 0.058233927 0.063560999 0.065283189 0.067409876 0.071016237 0.072267892 0.075396622 0.076221876 0.078100532 0.079110644 0.080634570 0.082607367 0.083306052 0.093156700 0.095809878 0.103074866 0.106974981 0.108356632 0.111755662 0.112781543 0.113581215 0.117741429 0.119568906 0.124076742 0.131777185 0.133302899 0.136459305 0.139944399 0.143369251 0.149800455 0.158066325 0.159322392 0.163269269 0.165781413 0.172822370 0.174689837 0.180358966 0.195799000 0.204397545 0.208401548 0.214816496 0.222683915 0.233101852 0.236983135 0.284690113 0.300802861 0.315583412 0.331891778 0.374618345 0.400311389 0.427180102 0.483349170 0.522480501 0.533544401 0.578187566 0.603827212 0.621052210 0.632119485 0.700743679 0.748826877 0.755184402 0.763966464 0.769906831 0.776408675 0.778027040 0.782307405 0.785136782 0.798245565 0.799528488 0.804779546 0.824961017 0.826403615 0.832945503 0.837837214 0.859616963 0.861410886 0.874174888 0.886980981 0.890650926 0.902117158 0.905115175 0.910571091 0.920044694 0.932158705 0.940483942 1.039118725 1.069997662 1.293436166</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.39825099" y3="-0.7686751" z3="1.60461189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.66239343" y3="-0.02071352" z3="1.9501455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66069136" y3="-0.5250958" z3="0.5611877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.89790434" y3="-1.75329421" z3="1.60547656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.63297892" y3="-0.77841361" z3="2.50206691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.36759028" y3="-1.51018295" z3="2.11844687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.1302217" y3="0.20876233" z3="2.45950784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30095586" y3="-1.11036822" z3="3.95517671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5516881" y3="-0.3907594" z3="4.33572839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.82601049" y3="-2.10761437" z3="4.00927512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52496282" y3="-1.08861576" z3="4.88479075">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.99048444" y3="-0.08674053" z3="4.8532171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.10562637" y3="-1.4029764" z3="6.29235865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a17" x3="-2.27945299" y3="0.11389158" z3="8.76417183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17525003" y3="-1.11728572" z3="7.36926207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.9318143" y3="-0.30118053" z3="6.66439697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a21" x3="0.01068269" y3="-1.37647183" z3="8.29609663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a22" x3="-0.28339207" y3="-2.13063516" z3="9.04952053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a24" x3="1.27266051" y3="-1.8613582" z3="7.57582267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.05454499" y3="-2.82265747" z3="7.07344925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.04822175" y3="-2.08089419" z3="8.33150523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83588076" y3="-0.87378369" z3="6.55441479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.14485071" y3="-0.71860688" z3="5.70773228">
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.02485986" y3="0.11199229" z3="7.01732439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29100377" y3="-2.61599533" z3="6.71051688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.64596528" y3="-2.51485638" z3="7.73846898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.58159533" y3="-0.42802211" z3="7.13955862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53481404" y3="0.57442208" z3="6.69593377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79346752" y3="1.81112032" z3="6.92509342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69769981" y3="3.44678769" z3="7.61616506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.87761004" y3="2.27662753" z3="8.26209978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81375518" y3="1.91008916" z3="8.88449148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.80462127" y3="1.98701862" z3="8.44377647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.81502443" y3="2.59850059" z3="9.74805703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03726866" y3="0.49507143" z3="9.41943783">
                           <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="a44" x3="-4.2166374" y3="0.19018944" z3="10.08914484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.27235981" y3="-0.62195275" z3="8.4210062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.16839317" y3="-1.82058135" z3="8.81547793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.04073359" y3="-0.38643168" z3="7.65214406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.3983,-.7687,1.6046;-1.6624,-.0207,1.9501;-2.6607,-.5251,.5612;-1.8979,-1.7533,1.6055;-3.633,-.7784,2.5021;-4.3676,-1.5102,2.1184;-4.1302,.2088,2.4595;-3.301,-1.1104,3.9552;-2.5517,-.3908,4.3357;-2.826,-2.1076,4.0093;-4.525,-1.0886,4.8848;-5.2707,-1.8316,4.5574;-4.9905,-.0867,4.8532;-4.1056,-1.403,6.2924;-2.4679,-.7566,8.1102;-2.7686,-1.5873,8.7714;-2.2795,.1139,8.7642;-1.1753,-1.1173,7.3693;-.9318,-.3012,6.6644;-1.3602,-2.0164,6.7509;.0107,-1.3765,8.2961;-.2834,-2.1306,9.0495;.2429,-.4521,8.8603;1.2727,-1.8614,7.5758;1.0545,-2.8227,7.0734;2.0482,-2.0809,8.3315;1.8359,-.8738,6.5544;2.7905,-1.2367,6.1363;1.1449,-.7186,5.7077;2.0249,.112,7.0173;-4.291,-2.616,6.7105;-4.646,-2.5149,7.7385;-3.5816,-.428,7.1396;-3.5348,.5744,6.6959;-5.8511,2.3835,7.8675;-5.7935,1.8111,6.9251;-5.6977,3.4468,7.6162;-6.8776,2.2766,8.2621;-4.8138,1.9101,8.8845;-3.8046,1.987,8.4438;-4.815,2.5985,9.7481;-5.0373,.4951,9.4194;-5.9534,.4862,10.0443;-4.2166,.1902,10.0891;-5.2724,-.622,8.421;-5.1684,-1.8206,8.8155;-6.0407,-.3864,7.6521;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263959971883</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000919070165 0.000229035554 0.022645356282 0.008422276408</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112928782 0.000039435 0.000066184 0.000123377 0.000262326 0.000317256 0.000600269 0.000866954 0.001265370 0.001288225 0.001534819 0.001631186 0.002068130 0.002832778 0.003022848 0.003764938 0.004476000 0.005909089 0.007400567 0.007837758 0.010295417 0.011063378 0.014046630 0.014845264 0.016780737 0.018820732 0.021915882 0.023618979 0.025537195 0.027401184 0.030623020 0.032110580 0.033282598 0.034334884 0.038603143 0.041216036 0.042117475 0.042819331 0.046875225 0.047052019 0.050276641 0.051642520 0.052401811 0.052974241 0.054315647 0.057014452 0.057493253 0.058236029 0.063560663 0.065313295 0.067409946 0.071016217 0.072272132 0.075398751 0.076222201 0.078101120 0.079111433 0.080634877 0.082607383 0.083312478 0.093157604 0.095809845 0.103078413 0.106975540 0.108356398 0.111755653 0.112781798 0.113582646 0.117747874 0.119568818 0.124099054 0.131783879 0.133303029 0.136459910 0.139947497 0.143370916 0.149819673 0.158068308 0.159335253 0.163273832 0.165781829 0.172822181 0.174689510 0.180359087 0.195800757 0.204455898 0.208419899 0.214855935 0.222738628 0.233162890 0.236995484 0.284715110 0.300818892 0.315785154 0.332115444 0.374699314 0.400321121 0.427287453 0.483376155 0.522481470 0.533568055 0.578200695 0.603829518 0.621083199 0.632119524 0.700760430 0.748828932 0.755185446 0.763969271 0.769906950 0.776416322 0.778044113 0.782309181 0.785138018 0.798248286 0.799529201 0.804779540 0.824962432 0.826409647 0.832948223 0.837837739 0.859622171 0.861411474 0.874174781 0.887008176 0.890651058 0.902117261 0.905120011 0.910572063 0.920044802 0.932164796 0.940483858 1.039217650 1.070068345 1.293448684</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.41549699" y3="-0.77552168" z3="1.59061247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.67541984" y3="-0.02864291" z3="1.92958737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68223861" y3="-0.53521615" z3="0.54749241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.91844356" y3="-1.76179817" z3="1.59297003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.64574926" y3="-0.77754072" z3="2.49439478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.3857766" y3="-1.50678059" z3="2.11622585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.13861594" y3="0.21184871" z3="2.45214485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30735954" y3="-1.10820988" z3="3.94640011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54994513" y3="-0.39387963" z3="4.32055599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.84066182" y3="-2.10923057" z3="4.00020605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52482704" y3="-1.07408732" z3="4.88377799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.28040667" y3="-1.80899548" z3="4.56063986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.97987452" y3="-0.06728729" z3="4.85564873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.10003416" y3="-1.39406384" z3="6.28844231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.46245209" y3="-0.75192108" z3="8.10977001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7656729" y3="-1.58255718" z3="8.77004303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2744963" y3="0.11802283" z3="8.76468013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16806293" y3="-1.11440503" z3="7.37279401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.92082122" y3="-0.29923575" z3="6.6681201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.35175747" y3="-2.01407182" z3="6.75484923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01412598" y3="-1.37387069" z3="8.30471183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28404926" y3="-2.12580576" z3="9.05879657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27823722" y3="-1.86256296" z3="7.59065582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.06104179" y3="-2.82540819" z3="7.09086052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05089479" y3="-2.0802412" z3="8.34993377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84613148" y3="-0.8791391" z3="6.56783404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.80208896" y3="-1.24429955" z3="6.15467936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15837595" y3="-0.72658745" z3="5.71801445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03408792" y3="0.10818509" z3="7.02783658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28328789" y3="-2.60865851" z3="6.70215756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.63722312" y3="-2.51198789" z3="7.72985116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.57572906" y3="-0.42118192" z3="7.13957518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53048944" y3="0.5829886" z3="6.69975899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85340094" y3="2.37789819" z3="7.86718449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79142278" y3="1.80680307" z3="6.92435135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70152623" y3="3.4417078" z3="7.61731645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.88093913" y3="2.26824741" z3="8.25825274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81816764" y3="1.90618907" z3="8.88712064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.80762644" y3="1.98707633" z3="8.44999135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.82474815" y3="2.59305231" z3="9.75195734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03827914" y3="0.48921595" z3="9.41793606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.95604017" y3="0.47486939" z3="10.04021284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.21829494" y3="0.18528367" z3="10.08895299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.26528558" y3="-0.62496446" z3="8.41522893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.15870268" y3="-1.82429154" z3="8.80760794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.03495963" y3="-0.3909611" z3="7.64738621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4155,-.7755,1.5906;-1.6754,-.0286,1.9296;-2.6822,-.5352,.5475;-1.9184,-1.7618,1.593;-3.6457,-.7775,2.4944;-4.3858,-1.5068,2.1162;-4.1386,.2118,2.4521;-3.3074,-1.1082,3.9464;-2.5499,-.3939,4.3206;-2.8407,-2.1092,4.0002;-4.5248,-1.0741,4.8838;-5.2804,-1.809,4.5606;-4.9799,-.0673,4.8556;-4.1,-1.3941,6.2884;-2.4625,-.7519,8.1098;-2.7657,-1.5826,8.77;-2.2745,.118,8.7647;-1.1681,-1.1144,7.3728;-.9208,-.2992,6.6681;-1.3518,-2.0141,6.7548;.0141,-1.3739,8.3047;-.284,-2.1258,9.0588;.2458,-.4486,8.8678;1.2782,-1.8626,7.5907;1.061,-2.8254,7.0909;2.0509,-2.0802,8.3499;1.8461,-.8791,6.5678;2.8021,-1.2443,6.1547;1.1584,-.7266,5.718;2.0341,.1082,7.0278;-4.2833,-2.6087,6.7022;-4.6372,-2.512,7.7299;-3.5757,-.4212,7.1396;-3.5305,.583,6.6998;-5.8534,2.3779,7.8672;-5.7914,1.8068,6.9244;-5.7015,3.4417,7.6173;-6.8809,2.2682,8.2583;-4.8182,1.9062,8.8871;-3.8076,1.9871,8.45;-4.8247,2.5931,9.752;-5.0383,.4892,9.4179;-5.956,.4749,10.0402;-4.2183,.1853,10.089;-5.2653,-.625,8.4152;-5.1587,-1.8243,8.8076;-6.035,-.391,7.6474;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264031580780</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000582524785 0.000120727757 0.023461749074 0.008420188357</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112940954 0.000047333 0.000094387 0.000121836 0.000262552 0.000309051 0.000601274 0.000869141 0.001263507 0.001291881 0.001546028 0.001630841 0.002069821 0.002833585 0.003022410 0.003764185 0.004476023 0.005908764 0.007400713 0.007843564 0.010301366 0.011064701 0.014047103 0.014846209 0.016781152 0.018820299 0.021915573 0.023620334 0.025537234 0.027401290 0.030623242 0.032111136 0.033282743 0.034335343 0.038612129 0.041223495 0.042117506 0.042819767 0.046875692 0.047053043 0.050284085 0.051642404 0.052410171 0.052974529 0.054317080 0.057014478 0.057494452 0.058236314 0.063561261 0.065324674 0.067410044 0.071016150 0.072271926 0.075399406 0.076222143 0.078100972 0.079111319 0.080635317 0.082607931 0.083314030 0.093157556 0.095810248 0.103078533 0.106976840 0.108356477 0.111755659 0.112781801 0.113582968 0.117751790 0.119569100 0.124101116 0.131785416 0.133303063 0.136460410 0.139948207 0.143371538 0.149820524 0.158068057 0.159336184 0.163274206 0.165782799 0.172822212 0.174690718 0.180361163 0.195802433 0.204466193 0.208423576 0.214855711 0.222741309 0.233186706 0.237001381 0.284715920 0.300833965 0.315828042 0.332195526 0.374708886 0.400329892 0.427300263 0.483381230 0.522481381 0.533568697 0.578201273 0.603829834 0.621085495 0.632120638 0.700761901 0.748828915 0.755185783 0.763970910 0.769907103 0.776417069 0.778044975 0.782309541 0.785137999 0.798248444 0.799529443 0.804779540 0.824962485 0.826409774 0.832949047 0.837837717 0.859624570 0.861412397 0.874174812 0.887011799 0.890651216 0.902117793 0.905120882 0.910573685 0.920044736 0.932165905 0.940485601 1.039264566 1.070070983 1.293451937</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.43330512" y3="-0.78308539" z3="1.57509944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.68744502" y3="-0.03871873" z3="1.90698449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.70570036" y3="-0.5447452" z3="0.53297343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.94098199" y3="-1.77174287" z3="1.57731446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.65762941" y3="-0.77638603" z3="2.48692604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.40435845" y3="-1.5020691" z3="2.11498065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.14513697" y3="0.21573746" z3="2.44610119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31172655" y3="-1.10669572" z3="3.93726077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54597042" y3="-0.39778123" z3="4.30487515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.85305819" y3="-2.11148125" z3="3.98992046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52264107" y3="-1.06063778" z3="4.88256512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.28705842" y3="-1.78838585" z3="4.56396473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.96804832" y3="-0.04958934" z3="4.85746997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.09163255" y3="-1.38568975" z3="6.28417046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.45783933" y3="-0.7470561" z3="8.11046609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7626232" y3="-1.57742162" z3="8.7703211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27069645" y3="0.12292836" z3="8.76555777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16194985" y3="-1.1109707" z3="7.376778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.91184359" y3="-0.29642379" z3="6.67241965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.34481414" y3="-2.01085616" z3="6.75895644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01674766" y3="-1.3709313" z3="8.3130083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28565718" y3="-2.12062462" z3="9.06764801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24824017" y3="-0.44496871" z3="8.87500367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28256008" y3="-1.86380942" z3="7.60495515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.06566558" y3="-2.8278494" z3="7.10736138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05201933" y3="-2.08037515" z3="8.36780159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.85583785" y3="-0.8844666" z3="6.58125455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.81277895" y3="-1.25241252" z3="6.17285459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17146317" y3="-0.73353359" z3="5.72843152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0436313" y3="0.10398849" z3="7.03886892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26945966" y3="-2.60298293" z3="6.69249093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.62729343" y3="-2.51076635" z3="7.72179995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.56919987" y3="-0.41543754" z3="7.13832706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52705775" y3="0.59090111" z3="6.7033813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85599215" y3="2.37372276" z3="7.86816249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78935141" y3="1.80477988" z3="6.924311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70664698" y3="3.43855904" z3="7.62098605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.88439558" y3="2.26004892" z3="8.25587114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.8223925" y3="1.90303016" z3="8.89021046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.81071642" y3="1.98909218" z3="8.45674071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.83446111" y3="2.58745971" z3="9.75692798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03897558" y3="0.48372773" z3="9.41661216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.95775981" y3="0.46496854" z3="10.03728221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.21910136" y3="0.18057671" z3="10.08810324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.26159604" y3="-0.62855319" z3="8.41059435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.15132222" y3="-1.82892182" z3="8.79928307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.03058968" y3="-0.394814" z3="7.64197465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4333,-.7831,1.5751;-1.6874,-.0387,1.907;-2.7057,-.5447,.533;-1.941,-1.7717,1.5773;-3.6576,-.7764,2.4869;-4.4044,-1.5021,2.115;-4.1451,.2157,2.4461;-3.3117,-1.1067,3.9373;-2.546,-.3978,4.3049;-2.8531,-2.1115,3.9899;-4.5226,-1.0606,4.8826;-5.2871,-1.7884,4.564;-4.968,-.0496,4.8575;-4.0916,-1.3857,6.2842;-2.4578,-.7471,8.1105;-2.7626,-1.5774,8.7703;-2.2707,.1229,8.7656;-1.1619,-1.111,7.3768;-.9118,-.2964,6.6724;-1.3448,-2.0109,6.759;.0167,-1.3709,8.313;-.2857,-2.1206,9.0676;.2482,-.445,8.875;1.2826,-1.8638,7.605;1.0657,-2.8278,7.1074;2.052,-2.0804,8.3678;1.8558,-.8845,6.5813;2.8128,-1.2524,6.1729;1.1715,-.7335,5.7284;2.0436,.104,7.0389;-4.2695,-2.603,6.6925;-4.6273,-2.5108,7.7218;-3.5692,-.4154,7.1383;-3.5271,.5909,6.7034;-5.856,2.3737,7.8682;-5.7894,1.8048,6.9243;-5.7066,3.4386,7.621;-6.8844,2.26,8.2559;-4.8224,1.903,8.8902;-3.8107,1.9891,8.4567;-4.8345,2.5875,9.7569;-5.039,.4837,9.4166;-5.9578,.465,10.0373;-4.2191,.1806,10.0881;-5.2616,-.6286,8.4106;-5.1513,-1.8289,8.7993;-6.0306,-.3948,7.642;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264095038262</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000518182274 0.000104484020 0.024548756520 0.008420271223</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112944705 0.000060648 0.000095128 0.000131762 0.000261253 0.000310768 0.000602788 0.000868587 0.001263230 0.001292343 0.001544887 0.001631404 0.002071296 0.002833575 0.003022502 0.003763800 0.004476289 0.005908650 0.007401177 0.007844913 0.010303023 0.011064382 0.014047086 0.014846124 0.016781201 0.018819942 0.021915508 0.023620718 0.025537565 0.027401404 0.030623251 0.032111398 0.033282773 0.034335597 0.038613365 0.041225823 0.042117427 0.042819553 0.046875929 0.047053670 0.050285662 0.051642525 0.052412355 0.052974479 0.054317071 0.057014461 0.057495380 0.058236558 0.063560703 0.065328968 0.067410060 0.071016018 0.072271923 0.075399705 0.076222069 0.078100900 0.079111441 0.080635502 0.082608066 0.083315203 0.093157832 0.095810193 0.103079078 0.106976991 0.108356508 0.111755578 0.112781812 0.113582980 0.117751834 0.119569008 0.124102100 0.131786056 0.133303097 0.136460373 0.139948377 0.143371534 0.149821820 0.158068302 0.159336481 0.163274702 0.165782692 0.172821934 0.174690246 0.180360971 0.195802804 0.204471146 0.208424268 0.214856647 0.222748038 0.233185382 0.237000998 0.284717456 0.300833619 0.315839839 0.332205575 0.374710906 0.400330312 0.427304573 0.483382860 0.522481337 0.533569620 0.578202422 0.603830188 0.621088730 0.632120929 0.700763236 0.748828994 0.755185918 0.763971072 0.769907244 0.776417179 0.778046126 0.782310162 0.785138980 0.798248481 0.799529583 0.804779574 0.824962966 0.826410813 0.832950844 0.837837733 0.859624926 0.861412473 0.874174785 0.887018705 0.890651629 0.902117836 0.905121123 0.910574464 0.920044655 0.932170642 0.940485616 1.039290757 1.070073036 1.293462691</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4517567" y3="-0.79070413" z3="1.55922441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.6991077" y3="-0.05000709" z3="1.88397454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.73024912" y3="-0.55320211" z3="0.51850339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.96532768" y3="-1.78230064" z3="1.56022477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66952107" y3="-0.77456205" z3="2.47971553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.42362446" y3="-1.49586462" z3="2.11408548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.15080959" y3="0.22069263" z3="2.44074429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31593749" y3="-1.10524375" z3="3.92818393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54270077" y3="-0.4014126" z3="4.28972574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.86452431" y3="-2.11331677" z3="3.9792636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.5202986" y3="-1.04899438" z3="4.88106228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.29261952" y3="-1.77021808" z3="4.56676818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.95719654" y3="-0.03424354" z3="4.85869006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.08411814" y3="-1.37826425" z3="6.27999944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.45284159" y3="-0.74236187" z3="8.11068366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.75967951" y3="-1.57263394" z3="8.76978069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26656477" y3="0.12736888" z3="8.76640078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15525627" y3="-1.10759713" z3="7.38070811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.90184177" y3="-0.29358969" z3="6.67688556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.33705957" y3="-2.00765113" z3="6.76285324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01973128" y3="-1.3682973" z3="8.321564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28698272" y3="-2.11589171" z3="9.07655694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25104541" y3="-0.441757" z3="8.88269734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28722422" y3="-1.86517915" z3="7.61941703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.07044704" y3="-2.83006658" z3="7.12344321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05344051" y3="-2.08121693" z3="8.38568291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.86603186" y3="-0.88940993" z3="6.59546162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.82381314" y3="-1.26006388" z3="6.19150936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18500662" y3="-0.73941004" z3="5.73980362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05390837" y3="0.09984048" z3="7.05131042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25853117" y3="-2.59715231" z3="6.68444298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61815646" y3="-2.50846629" z3="7.71399147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.56265555" y3="-0.40950485" z3="7.1374261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52260453" y3="0.59839023" z3="6.70609318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.8591707" y3="2.36960416" z3="7.86939162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7878263" y3="1.80309312" z3="6.92440091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.71287982" y3="3.43554829" z3="7.62516929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.88827942" y3="2.25132869" z3="8.25387716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.82679865" y3="1.90009507" z3="8.89321969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.81420871" y3="1.99083248" z3="8.46282031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.84380307" y3="2.58216779" z3="9.76169327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03965348" y3="0.47858157" z3="9.41504368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.95938974" y3="0.45475024" z3="10.03411312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.21992561" y3="0.17594816" z3="10.0869377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.25667565" y3="-0.63091295" z3="8.40497831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.14427906" y3="-1.8321514" z3="8.7907634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.02527668" y3="-0.39725638" z3="7.63606551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4518,-.7907,1.5592;-1.6991,-.05,1.884;-2.7302,-.5532,.5185;-1.9653,-1.7823,1.5602;-3.6695,-.7746,2.4797;-4.4236,-1.4959,2.1141;-4.1508,.2207,2.4407;-3.3159,-1.1052,3.9282;-2.5427,-.4014,4.2897;-2.8645,-2.1133,3.9793;-4.5203,-1.049,4.8811;-5.2926,-1.7702,4.5668;-4.9572,-.0342,4.8587;-4.0841,-1.3783,6.28;-2.4528,-.7424,8.1107;-2.7597,-1.5726,8.7698;-2.2666,.1274,8.7664;-1.1553,-1.1076,7.3807;-.9018,-.2936,6.6769;-1.3371,-2.0077,6.7629;.0197,-1.3683,8.3216;-.287,-2.1159,9.0766;.251,-.4418,8.8827;1.2872,-1.8652,7.6194;1.0704,-2.8301,7.1234;2.0534,-2.0812,8.3857;1.866,-.8894,6.5955;2.8238,-1.2601,6.1915;1.185,-.7394,5.7398;2.0539,.0998,7.0513;-4.2585,-2.5972,6.6844;-4.6182,-2.5085,7.714;-3.5627,-.4095,7.1374;-3.5226,.5984,6.7061;-5.8592,2.3696,7.8694;-5.7878,1.8031,6.9244;-5.7129,3.4355,7.6252;-6.8883,2.2513,8.2539;-4.8268,1.9001,8.8932;-3.8142,1.9908,8.4628;-4.8438,2.5822,9.7617;-5.0397,.4786,9.415;-5.9594,.4548,10.0341;-4.2199,.1759,10.0869;-5.2567,-.6309,8.405;-5.1443,-1.8322,8.7908;-6.0253,-.3973,7.6361;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264153451783</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000427802053 0.000075341464 0.025295710274 0.008422575593</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112945004 0.000054646 0.000117076 0.000121848 0.000260362 0.000308244 0.000600534 0.000869385 0.001262820 0.001292364 0.001546719 0.001631365 0.002070813 0.002833812 0.003022486 0.003763720 0.004476791 0.005908744 0.007401404 0.007845554 0.010303868 0.011064265 0.014047154 0.014845917 0.016780868 0.018819550 0.021915507 0.023620773 0.025537576 0.027401400 0.030623248 0.032111475 0.033282758 0.034335692 0.038613594 0.041226358 0.042117381 0.042819399 0.046876029 0.047053758 0.050286059 0.051642030 0.052412895 0.052974442 0.054316646 0.057014450 0.057495381 0.058236604 0.063560404 0.065330162 0.067410077 0.071015857 0.072271862 0.075399915 0.076222000 0.078100685 0.079111120 0.080635477 0.082608178 0.083315247 0.093158022 0.095810174 0.103079185 0.106977043 0.108356568 0.111755475 0.112781807 0.113582982 0.117751830 0.119568975 0.124102202 0.131786157 0.133303095 0.136460346 0.139948346 0.143371511 0.149821803 0.158067950 0.159336810 0.163274792 0.165782687 0.172821724 0.174689925 0.180361036 0.195802952 0.204472069 0.208423693 0.214856171 0.222746664 0.233187654 0.237001657 0.284717918 0.300834559 0.315841653 0.332208346 0.374711208 0.400330503 0.427305338 0.483384192 0.522481199 0.533569609 0.578202743 0.603830200 0.621088807 0.632121075 0.700763756 0.748829153 0.755186036 0.763971275 0.769907294 0.776417242 0.778046213 0.782310116 0.785138899 0.798248510 0.799529619 0.804779560 0.824962974 0.826410957 0.832951016 0.837837744 0.859625001 0.861412519 0.874174776 0.887019251 0.890651791 0.902117907 0.905121220 0.910574496 0.920044538 0.932170778 0.940485751 1.039300717 1.070077673 1.293465272</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47025524" y3="-0.79878848" z3="1.54307033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.71014421" y3="-0.0626525" z3="1.86077439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.75501899" y3="-0.5612629" z3="0.504041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.99062339" y3="-1.79371276" z3="1.54220415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68095433" y3="-0.77267332" z3="2.47260104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.44294318" y3="-1.48900624" z3="2.11351188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.15539643" y3="0.22596487" z3="2.43582772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31942366" y3="-1.10420758" z3="3.91895081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53830386" y3="-0.40579192" z3="4.27428327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.87563827" y3="-2.11578967" z3="3.96816496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51710367" y3="-1.03745367" z3="4.87962556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.29718375" y3="-1.75243441" z3="4.56994522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.94562398" y3="-0.01912463" z3="4.85972135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.07550421" y3="-1.37075818" z3="6.27593895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.44826059" y3="-0.73732024" z3="8.11133326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.75669252" y3="-1.56739869" z3="8.76991237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26301843" y3="0.13244537" z3="8.76730716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14906338" y3="-1.10380287" z3="7.3848471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.8924945" y3="-0.29020424" z3="6.68170201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3299537" y3="-2.00386072" z3="6.7667726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02231846" y3="-1.36556631" z3="8.32997419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28869346" y3="-2.11123053" z3="9.08511921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2536733" y3="-0.43862364" z3="8.89043477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29125571" y3="-1.86648863" z3="7.63340256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.07427106" y3="-2.83195354" z3="7.13865356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05420078" y3="-2.08253471" z3="8.40293257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8758221" y3="-0.89403884" z3="6.60959646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.83416782" y3="-1.26763959" z3="6.2097137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19805098" y3="-0.74421231" z3="5.75133369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06435323" y3="0.09567545" z3="7.06416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.24527731" y3="-2.59170618" z3="6.67601805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.60861784" y3="-2.50701044" z3="7.70627126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.55642344" y3="-0.40392118" z3="7.13638532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5190622" y3="0.60583894" z3="6.70922797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.86234451" y3="2.3660053" z3="7.87107956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78677826" y3="1.80236785" z3="6.92470372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.71904556" y3="3.43311287" z3="7.63016665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.89198957" y3="2.24319706" z3="8.25270088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83090773" y3="1.89705042" z3="8.89609839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.81757329" y3="1.99231344" z3="8.46841883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.8522731" y3="2.57659998" z3="9.76644307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04037458" y3="0.47335815" z3="9.41340878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96104026" y3="0.444946" z3="10.03087017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22080718" y3="0.17121879" z3="10.08570605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.25261105" y3="-0.63365941" z3="8.39963354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.13766027" y3="-1.83599029" z3="8.78223985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.02051757" y3="-0.39993857" z3="7.6301239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4703,-.7988,1.5431;-1.7101,-.0627,1.8608;-2.755,-.5613,.504;-1.9906,-1.7937,1.5422;-3.681,-.7727,2.4726;-4.4429,-1.489,2.1135;-4.1554,.226,2.4358;-3.3194,-1.1042,3.919;-2.5383,-.4058,4.2743;-2.8756,-2.1158,3.9682;-4.5171,-1.0375,4.8796;-5.2972,-1.7524,4.5699;-4.9456,-.0191,4.8597;-4.0755,-1.3708,6.2759;-2.4483,-.7373,8.1113;-2.7567,-1.5674,8.7699;-2.263,.1324,8.7673;-1.1491,-1.1038,7.3848;-.8925,-.2902,6.6817;-1.33,-2.0039,6.7668;.0223,-1.3656,8.33;-.2887,-2.1112,9.0851;.2537,-.4386,8.8904;1.2913,-1.8665,7.6334;1.0743,-2.832,7.1387;2.0542,-2.0825,8.4029;1.8758,-.894,6.6096;2.8342,-1.2676,6.2097;1.1981,-.7442,5.7513;2.0644,.0957,7.0642;-4.2453,-2.5917,6.676;-4.6086,-2.507,7.7063;-3.5564,-.4039,7.1364;-3.5191,.6058,6.7092;-5.8623,2.366,7.8711;-5.7868,1.8024,6.9247;-5.719,3.4331,7.6302;-6.892,2.2432,8.2527;-4.8309,1.8971,8.8961;-3.8176,1.9923,8.4684;-4.8523,2.5766,9.7664;-5.0404,.4734,9.4134;-5.961,.4449,10.0309;-4.2208,.1712,10.0857;-5.2526,-.6337,8.3996;-5.1377,-1.836,8.7822;-6.0205,-.3999,7.6301;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264207471940</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000373584877 0.000072400208 0.026431996193 0.008420006146</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112944880 0.000061682 0.000092653 0.000138785 0.000259890 0.000307347 0.000600327 0.000869165 0.001263040 0.001292959 0.001546615 0.001631700 0.002071107 0.002833882 0.003022521 0.003763715 0.004476846 0.005908790 0.007401616 0.007845734 0.010304243 0.011064207 0.014047135 0.014845714 0.016780531 0.018819009 0.021915455 0.023620984 0.025537526 0.027401433 0.030623246 0.032111490 0.033282743 0.034335807 0.038613667 0.041226533 0.042117344 0.042819264 0.046876025 0.047053783 0.050286004 0.051641486 0.052412874 0.052974336 0.054316213 0.057014404 0.057495290 0.058236620 0.063559527 0.065330735 0.067410054 0.071015677 0.072271812 0.075399873 0.076221869 0.078100474 0.079110749 0.080635441 0.082608214 0.083315476 0.093158136 0.095810159 0.103079292 0.106977048 0.108356616 0.111755290 0.112781808 0.113582981 0.117751821 0.119568923 0.124102274 0.131786199 0.133303027 0.136460251 0.139948299 0.143371453 0.149821884 0.158067733 0.159336800 0.163274859 0.165782488 0.172821426 0.174689500 0.180360946 0.195802979 0.204472786 0.208423155 0.214855751 0.222747139 0.233183768 0.237000834 0.284718192 0.300834156 0.315843346 0.332208654 0.374711311 0.400330542 0.427305561 0.483384255 0.522481048 0.533569668 0.578202992 0.603830222 0.621089012 0.632121180 0.700764074 0.748829019 0.755186024 0.763971290 0.769907322 0.776417226 0.778046210 0.782310111 0.785139046 0.798248470 0.799529633 0.804779557 0.824963004 0.826411035 0.832951388 0.837837711 0.859625047 0.861412556 0.874174751 0.887020067 0.890651595 0.902118033 0.905121286 0.910574560 0.920044402 0.932171323 0.940485815 1.039303006 1.070078637 1.293467311</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.48925717" y3="-0.8068894" z3="1.52702875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.72128803" y3="-0.07590785" z3="1.83767306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.78031147" y3="-0.56885387" z3="0.48984693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.01705538" y3="-1.80537219" z3="1.52399544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69261167" y3="-0.77040426" z3="2.46569183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.46262625" y3="-1.4814602" z3="2.11325358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.15984457" y3="0.23171118" z3="2.43103059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32322561" y3="-1.10289019" z3="3.90989759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53505579" y3="-0.40951784" z3="4.25926609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.88637079" y3="-2.11747747" z3="3.95727486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51417885" y3="-1.02682787" z3="4.87799672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.30128088" y3="-1.73596057" z3="4.57276151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.93506936" y3="-0.00536623" z3="4.86040638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.06747853" y3="-1.36381523" z3="6.27177757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.44341889" y3="-0.732726" z3="8.11172111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.75365862" y3="-1.56279025" z3="8.76951986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25928861" y3="0.13684696" z3="8.76829312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14245259" y3="-1.10020094" z3="7.38894345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.88261204" y3="-0.28682869" z3="6.68673371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3222625" y3="-2.00012741" z3="6.77040291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02516016" y3="-1.36316827" z3="8.33852548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29019076" y3="-2.1071106" z3="9.09357577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25640623" y3="-0.43596163" z3="8.89860764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29563274" y3="-1.86781296" z3="7.64753607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.07848683" y3="-2.833621" z3="7.15354327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0552116" y3="-2.08420188" z3="8.42030849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.88603501" y3="-0.89822312" z3="6.62441518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.84488385" y3="-1.27464275" z3="6.22839971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21152066" y3="-0.74806547" z3="5.76364261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07531291" y3="0.09169451" z3="7.07822244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2335399" y3="-2.58636778" z3="6.66812174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59974278" y3="-2.50505606" z3="7.69860538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.54978954" y3="-0.39842112" z3="7.13518814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51482379" y3="0.61296913" z3="6.71185152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.86566669" y3="2.36249906" z3="7.87265758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78608528" y3="1.80170183" z3="6.92491392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.72548246" y3="3.43074499" z3="7.63501753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.89573021" y3="2.23510349" z3="8.25164376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83490403" y3="1.89416431" z3="8.89864057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.82095021" y3="1.99387099" z3="8.47345182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.86040009" y3="2.57117661" z3="9.77083961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04086156" y3="0.46836214" z3="9.41143461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96241439" y3="0.43525545" z3="10.027342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22145163" y3="0.16664634" z3="10.08411109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.24814409" y3="-0.63603558" z3="8.39390563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.13132127" y3="-1.83916242" z3="8.7736162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.01528776" y3="-0.4021426" z3="7.62371901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4893,-.8069,1.527;-1.7213,-.0759,1.8377;-2.7803,-.5689,.4898;-2.0171,-1.8054,1.524;-3.6926,-.7704,2.4657;-4.4626,-1.4815,2.1133;-4.1598,.2317,2.431;-3.3232,-1.1029,3.9099;-2.5351,-.4095,4.2593;-2.8864,-2.1175,3.9573;-4.5142,-1.0268,4.878;-5.3013,-1.736,4.5728;-4.9351,-.0054,4.8604;-4.0675,-1.3638,6.2718;-2.4434,-.7327,8.1117;-2.7537,-1.5628,8.7695;-2.2593,.1368,8.7683;-1.1425,-1.1002,7.3889;-.8826,-.2868,6.6867;-1.3223,-2.0001,6.7704;.0252,-1.3632,8.3385;-.2902,-2.1071,9.0936;.2564,-.436,8.8986;1.2956,-1.8678,7.6475;1.0785,-2.8336,7.1535;2.0552,-2.0842,8.4203;1.886,-.8982,6.6244;2.8449,-1.2746,6.2284;1.2115,-.7481,5.7636;2.0753,.0917,7.0782;-4.2335,-2.5864,6.6681;-4.5997,-2.5051,7.6986;-3.5498,-.3984,7.1352;-3.5148,.613,6.7119;-5.8657,2.3625,7.8727;-5.7861,1.8017,6.9249;-5.7255,3.4307,7.635;-6.8957,2.2351,8.2516;-4.8349,1.8942,8.8986;-3.821,1.9939,8.4735;-4.8604,2.5712,9.7708;-5.0409,.4684,9.4114;-5.9624,.4353,10.0273;-4.2215,.1666,10.0841;-5.2481,-.636,8.3939;-5.1313,-1.8392,8.7736;-6.0153,-.4021,7.6237;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264257643778</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000393879961 0.000059821040 0.026673756226 0.008420326331</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112944585 0.000047714 0.000120064 0.000122180 0.000259943 0.000308597 0.000599611 0.000869495 0.001263049 0.001292616 0.001547107 0.001631830 0.002071172 0.002834019 0.003022556 0.003763724 0.004476953 0.005908831 0.007401875 0.007846018 0.010304389 0.011064211 0.014047064 0.014845460 0.016780043 0.018818412 0.021915440 0.023620998 0.025537488 0.027401444 0.030623236 0.032111518 0.033282722 0.034335858 0.038613630 0.041226654 0.042117305 0.042819120 0.046876044 0.047053758 0.050285945 0.051640627 0.052412780 0.052974228 0.054315765 0.057014365 0.057495136 0.058236604 0.063558626 0.065330889 0.067410029 0.071015477 0.072271788 0.075399865 0.076221715 0.078100238 0.079110108 0.080635355 0.082608249 0.083315168 0.093158178 0.095810140 0.103079304 0.106977056 0.108356659 0.111755069 0.112781806 0.113582986 0.117751789 0.119568866 0.124102260 0.131786187 0.133302945 0.136460147 0.139948233 0.143371384 0.149821752 0.158067261 0.159336829 0.163274870 0.165782311 0.172821133 0.174689135 0.180360922 0.195803001 0.204472816 0.208422377 0.214854791 0.222745069 0.233179815 0.237000231 0.284718291 0.300833862 0.315843162 0.332208449 0.374711394 0.400330543 0.427305706 0.483384451 0.522480878 0.533569648 0.578203037 0.603830213 0.621088859 0.632121245 0.700764122 0.748828922 0.755186027 0.763971301 0.769907348 0.776417209 0.778046121 0.782310034 0.785139001 0.798248379 0.799529627 0.804779542 0.824962994 0.826411023 0.832951395 0.837837676 0.859625052 0.861412586 0.874174714 0.887019881 0.890651017 0.902118047 0.905121353 0.910574540 0.920044257 0.932171117 0.940485724 1.039303863 1.070079539 1.293467199</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.50786385" y3="-0.81555109" z3="1.51118427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7317298" y3="-0.0903661" z3="1.81503788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.80496978" y3="-0.57640188" z3="0.47597501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.04372914" y3="-1.81781271" z3="1.5057515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70374278" y3="-0.76831037" z3="2.45884828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.48218628" y3="-1.47338469" z3="2.11287804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16306051" y3="0.23757092" z3="2.42662365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32669351" y3="-1.10254285" z3="3.90069828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53035213" y3="-0.4152314" z3="4.24403345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.89809089" y3="-2.1208619" z3="3.94597506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.510818" y3="-1.01569216" z3="4.87646444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.30569748" y3="-1.71847127" z3="4.57603899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.92314155" y3="0.00935174" z3="4.86101097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.05900131" y3="-1.3564663" z3="6.26768696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.43887426" y3="-0.72774026" z3="8.11222833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.75067564" y3="-1.55777804" z3="8.76931731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25587796" y3="0.14173881" z3="8.76925184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13626715" y3="-1.09621044" z3="7.39293744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.87315661" y3="-0.28295497" z3="6.69180779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.31515131" y3="-1.99586181" z3="6.77376887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02763339" y3="-1.36077423" z3="8.34671273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29204321" y3="-2.10324885" z3="9.10138969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25890737" y3="-0.43352522" z3="8.90672329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29949591" y3="-1.86901027" z3="7.66101041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.08201087" y3="-2.8348942" z3="7.16732307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05568318" y3="-2.08622661" z3="8.43687849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.89587498" y3="-0.90189743" z3="6.63905057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.85508367" y3="-1.28115579" z3="6.24663004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.22460031" y3="-0.7507993" z3="5.77591472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08618278" y3="0.08793486" z3="7.0926079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22065183" y3="-2.5809261" z3="6.65986474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.59032109" y3="-2.50349037" z3="7.69080298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.54360419" y3="-0.39282027" z3="7.13410727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51131779" y3="0.62035935" z3="6.71489692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.86897506" y3="2.35914059" z3="7.87453659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78566654" y3="1.80129745" z3="6.92536993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73169332" y3="3.42849459" z3="7.64022257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.89941025" y3="2.22740349" z3="8.25101673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83886285" y3="1.89111016" z3="8.90131526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.82432931" y3="1.99518295" z3="8.47853538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.86826158" y3="2.56554035" z3="9.77538517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04146837" y3="0.46321247" z3="9.40963138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96387617" y3="0.42560837" z3="10.02397647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22220834" y3="0.16193614" z3="10.08267656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.24399638" y3="-0.63862055" z3="8.38844234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1246764" y3="-1.84283386" z3="8.76504485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.01051388" y3="-0.40468368" z3="7.6177674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5079,-.8156,1.5112;-1.7317,-.0904,1.815;-2.805,-.5764,.476;-2.0437,-1.8178,1.5058;-3.7037,-.7683,2.4588;-4.4822,-1.4734,2.1129;-4.1631,.2376,2.4266;-3.3267,-1.1025,3.9007;-2.5304,-.4152,4.244;-2.8981,-2.1209,3.946;-4.5108,-1.0157,4.8765;-5.3057,-1.7185,4.576;-4.9231,.0094,4.861;-4.059,-1.3565,6.2677;-2.4389,-.7277,8.1122;-2.7507,-1.5578,8.7693;-2.2559,.1417,8.7693;-1.1363,-1.0962,7.3929;-.8732,-.283,6.6918;-1.3152,-1.9959,6.7738;.0276,-1.3608,8.3467;-.292,-2.1032,9.1014;.2589,-.4335,8.9067;1.2995,-1.869,7.661;1.082,-2.8349,7.1673;2.0557,-2.0862,8.4369;1.8959,-.9019,6.6391;2.8551,-1.2812,6.2466;1.2246,-.7508,5.7759;2.0862,.0879,7.0926;-4.2207,-2.5809,6.6599;-4.5903,-2.5035,7.6908;-3.5436,-.3928,7.1341;-3.5113,.6204,6.7149;-5.869,2.3591,7.8745;-5.7857,1.8013,6.9254;-5.7317,3.4285,7.6402;-6.8994,2.2274,8.251;-4.8389,1.8911,8.9013;-3.8243,1.9952,8.4785;-4.8683,2.5655,9.7754;-5.0415,.4632,9.4096;-5.9639,.4256,10.024;-4.2222,.1619,10.0827;-5.244,-.6386,8.3884;-5.1247,-1.8428,8.765;-6.0105,-.4047,7.6178;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264304110373</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000365046395 0.000072729878 0.027798304944 0.008421423015</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112944244 0.000068171 0.000079340 0.000139497 0.000260031 0.000306602 0.000599585 0.000869452 0.001264227 0.001294643 0.001547358 0.001632082 0.002071860 0.002834228 0.003022657 0.003763748 0.004477051 0.005908925 0.007402172 0.007846092 0.010304477 0.011064256 0.014046967 0.014845205 0.016779498 0.018817715 0.021915422 0.023621205 0.025537418 0.027401479 0.030623231 0.032111516 0.033282697 0.034335959 0.038613558 0.041226666 0.042117262 0.042818958 0.046876011 0.047053718 0.050285870 0.051639744 0.052412496 0.052974085 0.054315266 0.057014303 0.057494948 0.058236559 0.063557626 0.065331032 0.067409972 0.071015242 0.072271853 0.075399783 0.076221522 0.078100007 0.079109506 0.080635256 0.082608275 0.083314971 0.093158190 0.095810125 0.103079309 0.106977057 0.108356697 0.111754779 0.112781809 0.113582984 0.117751755 0.119568799 0.124102353 0.131786169 0.133302803 0.136460014 0.139948155 0.143371303 0.149821786 0.158066951 0.159336901 0.163274925 0.165782060 0.172820817 0.174688835 0.180360998 0.195802978 0.204473135 0.208421750 0.214854200 0.222744782 0.233174648 0.236999214 0.284718298 0.300833424 0.315843677 0.332208213 0.374711432 0.400330541 0.427305813 0.483384311 0.522480695 0.533569696 0.578203312 0.603830213 0.621088808 0.632121312 0.700764220 0.748828736 0.755186014 0.763971303 0.769907372 0.776417216 0.778046083 0.782310063 0.785139189 0.798248279 0.799529624 0.804779534 0.824963008 0.826411137 0.832951550 0.837837641 0.859625051 0.861412616 0.874174687 0.887020077 0.890650541 0.902118285 0.905121400 0.910574507 0.920044107 0.932170967 0.940485752 1.039303903 1.070080587 1.293468132</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52731037" y3="-0.82412288" z3="1.4952145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.74286286" y3="-0.10490895" z3="1.79186369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8306675" y3="-0.58396996" z3="0.46202533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.07152745" y3="-1.83019279" z3="1.48749705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71532349" y3="-0.76585015" z3="2.45211791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50193711" y3="-1.46526506" z3="2.11321267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16692316" y3="0.24353928" z3="2.42171092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33042081" y3="-1.10091417" z3="3.8917749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52786365" y3="-0.41831376" z3="4.22914335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.90814755" y3="-2.12166317" z3="3.93544959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50754999" y3="-1.00578572" z3="4.87469072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.30847876" y3="-1.7032696" z3="4.57880756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.91313109" y3="0.02170271" z3="4.86115229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.05078253" y3="-1.34979622" z3="6.26349602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4341052" y3="-0.72325548" z3="8.11253224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74755853" y3="-1.55336535" z3="8.76877885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25234074" y3="0.14601583" z3="8.77019553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12969544" y3="-1.09252918" z3="7.39692036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.86327019" y3="-0.27928005" z3="6.69702843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.30749392" y3="-1.99182485" z3="6.77696398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03032961" y3="-1.35872528" z3="8.35508489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29375149" y3="-2.09985021" z3="9.10922136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2614603" y3="-0.43150382" z3="8.9152149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.30371896" y3="-1.87036415" z3="7.67482114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.08598223" y3="-2.83615783" z3="7.18107332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0563249" y3="-2.08866865" z3="8.45388314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.90631046" y3="-0.90542276" z3="6.65448837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.8658938" y3="-1.28746637" z3="6.26567872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.23843583" y3="-0.75301003" z3="5.78893525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0976593" y3="0.08413809" z3="7.10820455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.20876502" y3="-2.57575944" z3="6.6521123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.58172899" y3="-2.50157233" z3="7.68318657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.53701522" y3="-0.38755415" z3="7.13270134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50715051" y3="0.62720661" z3="6.71730108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.87222938" y3="2.35603209" z3="7.87628488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7851733" y3="1.80131362" z3="6.92561295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73802531" y3="3.42653519" z3="7.64547801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90297927" y3="2.21973323" z3="8.25029507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84263862" y3="1.88828591" z3="8.90371179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.82758802" y3="1.99681246" z3="8.48329838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.87590592" y3="2.56001162" z3="9.77972225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04180385" y3="0.45829597" z3="9.40741464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96501429" y3="0.41611497" z3="10.02025732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22268924" y3="0.15733791" z3="10.08077544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.23969703" y3="-0.64091416" z3="8.38259393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.11874293" y3="-1.84582024" z3="8.75633316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.0053107" y3="-0.40664146" z3="7.61109118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5273,-.8241,1.4952;-1.7429,-.1049,1.7919;-2.8307,-.584,.462;-2.0715,-1.8302,1.4875;-3.7153,-.7659,2.4521;-4.5019,-1.4653,2.1132;-4.1669,.2435,2.4217;-3.3304,-1.1009,3.8918;-2.5279,-.4183,4.2291;-2.9081,-2.1217,3.9354;-4.5075,-1.0058,4.8747;-5.3085,-1.7033,4.5788;-4.9131,.0217,4.8612;-4.0508,-1.3498,6.2635;-2.4341,-.7233,8.1125;-2.7476,-1.5534,8.7688;-2.2523,.146,8.7702;-1.1297,-1.0925,7.3969;-.8633,-.2793,6.697;-1.3075,-1.9918,6.777;.0303,-1.3587,8.3551;-.2938,-2.0999,9.1092;.2615,-.4315,8.9152;1.3037,-1.8704,7.6748;1.086,-2.8362,7.1811;2.0563,-2.0887,8.4539;1.9063,-.9054,6.6545;2.8659,-1.2875,6.2657;1.2384,-.753,5.7889;2.0977,.0841,7.1082;-4.2088,-2.5758,6.6521;-4.5817,-2.5016,7.6832;-3.537,-.3876,7.1327;-3.5072,.6272,6.7173;-5.8722,2.356,7.8763;-5.7852,1.8013,6.9256;-5.738,3.4265,7.6455;-6.903,2.2197,8.2503;-4.8426,1.8883,8.9037;-3.8276,1.9968,8.4833;-4.8759,2.56,9.7797;-5.0418,.4583,9.4074;-5.965,.4161,10.0203;-4.2227,.1573,10.0808;-5.2397,-.6409,8.3826;-5.1187,-1.8458,8.7563;-6.0053,-.4066,7.6111;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264347240738</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000310565887 0.000060188629 0.026784533531 0.008421188275</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112943850 0.000000813 0.000114247 0.000148684 0.000259628 0.000318886 0.000599367 0.000869482 0.001268175 0.001303434 0.001548563 0.001632305 0.002072784 0.002834491 0.003022723 0.003763762 0.004477207 0.005908986 0.007402569 0.007846431 0.010304446 0.011064311 0.014046862 0.014845051 0.016778944 0.018816986 0.021915410 0.023621366 0.025537382 0.027401546 0.030623225 0.032111537 0.033282669 0.034336083 0.038613493 0.041226721 0.042117238 0.042818798 0.046876065 0.047053701 0.050285841 0.051638662 0.052412338 0.052973943 0.054314781 0.057014270 0.057494843 0.058236531 0.063556471 0.065331192 0.067409906 0.071015024 0.072272392 0.075399737 0.076221338 0.078099756 0.079108701 0.080635161 0.082608297 0.083314555 0.093158204 0.095810102 0.103079288 0.106977057 0.108356732 0.111754434 0.112781807 0.113583008 0.117751698 0.119568746 0.124102431 0.131786149 0.133302678 0.136459862 0.139948064 0.143371222 0.149821868 0.158066459 0.159337493 0.163274995 0.165781824 0.172820582 0.174689539 0.180361526 0.195802956 0.204473241 0.208421051 0.214854336 0.222742848 0.233168717 0.236998447 0.284718308 0.300833177 0.315843453 0.332209705 0.374711576 0.400330531 0.427306162 0.483384627 0.522480510 0.533569673 0.578203926 0.603830204 0.621088648 0.632121377 0.700764212 0.748828875 0.755186029 0.763971310 0.769907397 0.776417219 0.778046202 0.782310322 0.785139662 0.798248162 0.799529615 0.804779524 0.824963012 0.826411940 0.832951565 0.837837644 0.859625057 0.861412719 0.874174660 0.887019787 0.890649937 0.902118435 0.905121627 0.910574648 0.920043952 0.932170685 0.940485637 1.039304005 1.070084356 1.293469434</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.54493186" y3="-0.83377228" z3="1.48044322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.75197784" y3="-0.12152233" z3="1.77109096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85348751" y3="-0.59135001" z3="0.44936939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.09831198" y3="-1.84395733" z3="1.47005252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72557589" y3="-0.76413914" z3="2.44557008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52129764" y3="-1.45595911" z3="2.1121977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16772601" y3="0.24966839" z3="2.41826867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33404079" y3="-1.1030325" z3="3.8825109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52095219" y3="-0.42901139" z3="4.21409405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92312085" y3="-2.12913289" z3="3.92351468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.504254" y3="-0.99376465" z3="4.87320532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.31505671" y3="-1.6831072" z3="4.58254592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.89857061" y3="0.03866032" z3="4.86165613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.04272865" y3="-1.34210233" z3="6.25936222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.42968082" y3="-0.71867301" z3="8.11304195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74467758" y3="-1.54911158" z3="8.76813918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24901171" y3="0.15015405" z3="8.77160534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12374345" y3="-1.08846593" z3="7.40058739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.85420654" y3="-0.27490488" z3="6.70225866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.30065041" y3="-1.98712265" z3="6.77949013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0326989" y3="-1.35673178" z3="8.36254536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29541737" y3="-2.09707904" z3="9.11567439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26370901" y3="-0.42988538" z3="8.92335218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.30741927" y3="-1.87104318" z3="7.68696142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.08942878" y3="-2.83640345" z3="7.19249492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05669476" y3="-2.09087056" z3="8.46878705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.91574677" y3="-0.90742748" z3="6.66885868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.87564113" y3="-1.29175447" z3="6.28314375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25105014" y3="-0.75322239" z3="5.8011952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10805931" y3="0.08155476" z3="7.1234119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19669243" y3="-2.56996844" z3="6.64350807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.57275609" y3="-2.499845" z3="7.6750648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.53093354" y3="-0.38187934" z3="7.13184149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50337715" y3="0.63460055" z3="6.72055785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.87574683" y3="2.35290191" z3="7.87855838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78493648" y3="1.80138437" z3="6.92637254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.74451805" y3="3.42452495" z3="7.65128146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90683343" y3="2.2121573" z3="8.24998821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84679381" y3="1.88535007" z3="8.9067259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83119956" y3="1.99844734" z3="8.48880229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.88402167" y3="2.55433741" z3="9.78467181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04245989" y3="0.45322158" z3="9.40578322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96645211" y3="0.40643112" z3="10.01710215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22343728" y3="0.15267461" z3="10.07942824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.235594" y3="-0.64326271" z3="8.37721515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.11215538" y3="-1.84937252" z3="8.74769871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-6.00060399" y3="-0.40885652" z3="7.60532232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5449,-.8338,1.4804;-1.752,-.1215,1.7711;-2.8535,-.5914,.4494;-2.0983,-1.844,1.4701;-3.7256,-.7641,2.4456;-4.5213,-1.456,2.1122;-4.1677,.2497,2.4183;-3.334,-1.103,3.8825;-2.521,-.429,4.2141;-2.9231,-2.1291,3.9235;-4.5043,-.9938,4.8732;-5.3151,-1.6831,4.5825;-4.8986,.0387,4.8617;-4.0427,-1.3421,6.2594;-2.4297,-.7187,8.113;-2.7447,-1.5491,8.7681;-2.249,.1502,8.7716;-1.1237,-1.0885,7.4006;-.8542,-.2749,6.7023;-1.3007,-1.9871,6.7795;.0327,-1.3567,8.3625;-.2954,-2.0971,9.1157;.2637,-.4299,8.9234;1.3074,-1.871,7.687;1.0894,-2.8364,7.1925;2.0567,-2.0909,8.4688;1.9157,-.9074,6.6689;2.8756,-1.2918,6.2831;1.2511,-.7532,5.8012;2.1081,.0816,7.1234;-4.1967,-2.57,6.6435;-4.5728,-2.4998,7.6751;-3.5309,-.3819,7.1318;-3.5034,.6346,6.7206;-5.8757,2.3529,7.8786;-5.7849,1.8014,6.9264;-5.7445,3.4245,7.6513;-6.9068,2.2122,8.25;-4.8468,1.8854,8.9067;-3.8312,1.9984,8.4888;-4.884,2.5543,9.7847;-5.0425,.4532,9.4058;-5.9665,.4064,10.0171;-4.2234,.1527,10.0794;-5.2356,-.6433,8.3772;-5.1122,-1.8494,8.7477;-6.0006,-.4089,7.6053;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264386113118</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000521403429 0.000142531541 0.029069020143 0.008421325730</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112943398 -0.000084153 0.000094039 0.000164615 0.000262023 0.000345457 0.000599657 0.000869500 0.001273842 0.001378695 0.001556050 0.001632543 0.002079442 0.002835819 0.003023115 0.003763778 0.004478159 0.005909443 0.007403404 0.007847224 0.010304543 0.011064467 0.014046918 0.014845424 0.016778257 0.018816439 0.021915390 0.023622489 0.025537328 0.027401785 0.030623250 0.032111546 0.033282641 0.034336433 0.038613334 0.041226689 0.042117195 0.042818633 0.046876135 0.047053722 0.050285969 0.051637525 0.052412135 0.052973798 0.054314235 0.057014338 0.057494802 0.058236580 0.063559830 0.065331942 0.067409816 0.071014869 0.072276154 0.075399642 0.076221318 0.078099651 0.079108816 0.080635048 0.082608315 0.083314102 0.093158138 0.095810077 0.103079266 0.106977062 0.108356836 0.111754261 0.112781810 0.113583013 0.117751733 0.119568744 0.124103858 0.131786262 0.133302514 0.136459805 0.139947959 0.143371131 0.149823966 0.158067961 0.159341340 0.163275497 0.165781936 0.172821223 0.174696315 0.180366989 0.195803537 0.204476177 0.208424469 0.214869527 0.222761139 0.233175568 0.236997799 0.284719461 0.300834673 0.315848187 0.332222476 0.374711703 0.400330618 0.427307236 0.483384511 0.522480497 0.533570862 0.578210185 0.603830246 0.621089871 0.632121821 0.700764747 0.748828819 0.755186050 0.763971324 0.769907430 0.776417933 0.778047831 0.782314808 0.785146524 0.798248084 0.799529659 0.804779518 0.824963586 0.826419923 0.832952868 0.837837658 0.859625063 0.861412845 0.874174640 0.887023985 0.890653257 0.902124442 0.905121708 0.910575104 0.920043957 0.932170292 0.940487138 1.039309546 1.070086725 1.293476333</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.56547868" y3="-0.84225232" z3="1.46396706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.76418939" y3="-0.13583624" z3="1.74621508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.88079526" y3="-0.59974892" z3="0.43483185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.127381" y3="-1.8560725" z3="1.45203644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7374677" y3="-0.76117273" z3="2.43891533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.54026736" y3="-1.4489224" z3="2.11448393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.1730965" y3="0.25509247" z3="2.41135323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33746844" y3="-1.0974351" z3="3.87433961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52362171" y3="-0.4238749" z3="4.19978334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92725904" y3="-2.12227148" z3="3.91557175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50047479" y3="-0.98676918" z3="4.87084319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.31206209" y3="-1.67439565" z3="4.58411102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.89367668" y3="0.04460517" z3="4.86021745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0344067" y3="-1.3365737" z3="6.25511183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.42507701" y3="-0.71407194" z3="8.11278954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.74162641" y3="-1.54431154" z3="8.7674105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24578636" y3="0.15485533" z3="8.77160817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11717709" y3="-1.08495897" z3="7.40430311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84397754" y3="-0.27147088" z3="6.70725507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.29300157" y3="-1.98322771" z3="6.78237821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03507967" y3="-1.35524863" z3="8.37093881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29780194" y3="-2.09435481" z3="9.12328067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26595684" y3="-0.42859191" z3="8.9321358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.31145261" y3="-1.87312285" z3="7.70107296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.09310018" y3="-2.83808875" z3="7.20597416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05670289" y3="-2.09472446" z3="8.48631692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.9268418" y3="-0.91140201" z3="6.68534052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.8871071" y3="-1.29877436" z3="6.3034191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26600443" y3="-0.7550876" z3="5.81505564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12044059" y3="0.07698396" z3="7.14067749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.18487568" y3="-2.56552775" z3="6.63668901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.56460126" y3="-2.49785601" z3="7.66808818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.52459108" y3="-0.3771085" z3="7.12964917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.49942124" y3="0.64061788" z3="6.72149529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.87858644" y3="2.35050072" z3="7.88053681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78425122" y3="1.80248034" z3="6.92667955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75042867" y3="3.42330401" z3="7.65709603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90987481" y3="2.20515447" z3="8.24963403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84999786" y3="1.88281649" z3="8.90897925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83402724" y3="2.00021122" z3="8.49320704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.89071252" y3="2.54890568" z3="9.78895409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04240151" y3="0.44865278" z3="9.40329549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96700986" y3="0.39748262" z3="10.01331866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22346662" y3="0.14815093" z3="10.07706625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.23152919" y3="-0.6451753" z3="8.37128346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.10677893" y3="-1.85176003" z3="8.739178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.99552277" y3="-0.41028765" z3="7.5984638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5655,-.8423,1.464;-1.7642,-.1358,1.7462;-2.8808,-.5997,.4348;-2.1274,-1.8561,1.452;-3.7375,-.7612,2.4389;-4.5403,-1.4489,2.1145;-4.1731,.2551,2.4114;-3.3375,-1.0974,3.8743;-2.5236,-.4239,4.1998;-2.9273,-2.1223,3.9156;-4.5005,-.9868,4.8708;-5.3121,-1.6744,4.5841;-4.8937,.0446,4.8602;-4.0344,-1.3366,6.2551;-2.4251,-.7141,8.1128;-2.7416,-1.5443,8.7674;-2.2458,.1549,8.7716;-1.1172,-1.085,7.4043;-.844,-.2715,6.7073;-1.293,-1.9832,6.7824;.0351,-1.3552,8.3709;-.2978,-2.0944,9.1233;.266,-.4286,8.9321;1.3115,-1.8731,7.7011;1.0931,-2.8381,7.206;2.0567,-2.0947,8.4863;1.9268,-.9114,6.6853;2.8871,-1.2988,6.3034;1.266,-.7551,5.8151;2.1204,.077,7.1407;-4.1849,-2.5655,6.6367;-4.5646,-2.4979,7.6681;-3.5246,-.3771,7.1296;-3.4994,.6406,6.7215;-5.8786,2.3505,7.8805;-5.7843,1.8025,6.9267;-5.7504,3.4233,7.6571;-6.9099,2.2052,8.2496;-4.85,1.8828,8.909;-3.834,2.0002,8.4932;-4.8907,2.5489,9.789;-5.0424,.4487,9.4033;-5.967,.3975,10.0133;-4.2235,.1482,10.0771;-5.2315,-.6452,8.3713;-5.1068,-1.8518,8.7392;-5.9955,-.4103,7.5985;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264418900706</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000982729651 0.000228184673 0.026288330396 0.008421603141</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112942962 -0.000458936 0.000107000 0.000180871 0.000262186 0.000420868 0.000599788 0.000869964 0.001275713 0.001523052 0.001632479 0.001795982 0.002139502 0.002843067 0.003024440 0.003763825 0.004485189 0.005911265 0.007405546 0.007851534 0.010304961 0.011064716 0.014048643 0.014850824 0.016777856 0.018817362 0.021915419 0.023626649 0.025537474 0.027402703 0.030623399 0.032111611 0.033282614 0.034337604 0.038613288 0.041226633 0.042117439 0.042818913 0.046876665 0.047053947 0.050286852 0.051636590 0.052412554 0.052973784 0.054314497 0.057015522 0.057496267 0.058237584 0.063578102 0.065335997 0.067409752 0.071016442 0.072301040 0.075399964 0.076222441 0.078099894 0.079110265 0.080634956 0.082608369 0.083314059 0.093158133 0.095810073 0.103079403 0.106977061 0.108357338 0.111754326 0.112781813 0.113583015 0.117751795 0.119569131 0.124109522 0.131788442 0.133302312 0.136460258 0.139947880 0.143371183 0.149834848 0.158074975 0.159369585 0.163277678 0.165784088 0.172826567 0.174748838 0.180403998 0.195808772 0.204487671 0.208444521 0.214976652 0.222818972 0.233191641 0.236996763 0.284721395 0.300836827 0.315861841 0.332342782 0.374714755 0.400330995 0.427317303 0.483387255 0.522481355 0.533574157 0.578245873 0.603830342 0.621094831 0.632124639 0.700765857 0.748836660 0.755186083 0.763971411 0.769907476 0.776421158 0.778059815 0.782346279 0.785190250 0.798247946 0.799529897 0.804779536 0.824966588 0.826483243 0.832957614 0.837838818 0.859625069 0.861415195 0.874174802 0.887036437 0.890655172 0.902149289 0.905123362 0.910581497 0.920045090 0.932175697 0.940489153 1.039334461 1.070088684 1.293488058</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.58043335" y3="-0.85099872" z3="1.45224517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77265534" y3="-0.15096717" z3="1.73050933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.89938562" y3="-0.60531891" z3="0.42517719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.15002015" y3="-1.86804002" z3="1.4376914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.74628493" y3="-0.7610164" z3="2.43303778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.55780438" y3="-1.43978327" z3="2.11125974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17203958" y3="0.26011038" z3="2.41049439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34117684" y3="-1.10536182" z3="3.8649264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51044101" y3="-0.44518849" z3="4.18491369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94868622" y3="-2.13997364" z3="3.90148891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49800817" y3="-0.97276042" z3="4.87021663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.32590322" y3="-1.64810732" z3="4.5893608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87330354" y3="0.06794148" z3="4.86276386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02731476" y3="-1.3287811" z3="6.25142036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.42092495" y3="-0.71078808" z3="8.1137794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73892739" y3="-1.54185645" z3="8.76666206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2425" y3="0.15720063" z3="8.77408229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11190088" y3="-1.08144606" z3="7.4076517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.83636047" y3="-0.26722943" z3="6.71247908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.28688246" y3="-1.97882863" z3="6.78424263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03738492" y3="-1.35363753" z3="8.37713488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29854497" y3="-2.09269977" z3="9.12801174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26776856" y3="-0.4275988" z3="8.93955272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.31490523" y3="-1.87268089" z3="7.71083367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.09666029" y3="-2.83687201" z3="7.2142196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05734069" y3="-2.09595869" z3="8.49816235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.93475439" y3="-0.91098868" z3="6.69804864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.89530601" y3="-1.29954964" z3="6.31840017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27660748" y3="-0.75262188" z3="5.82618229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12883908" y3="0.07650497" z3="7.15506431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.17454173" y3="-2.5597391" z3="6.62791271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.55674372" y3="-2.49643365" z3="7.66000541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.51874347" y3="-0.37197169" z3="7.12967575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.49524358" y3="0.64740315" z3="6.72554743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.88217851" y3="2.34762231" z3="7.88251899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7843822" y3="1.80284219" z3="6.92715166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75696124" y3="3.42147898" z3="7.6625375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.91370928" y3="2.19798072" z3="8.24922074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.854043" y3="1.88010336" z3="8.91153097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8376536" y3="2.00171696" z3="8.49793276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.89827667" y3="2.5436967" z3="9.79322191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04311529" y3="0.44402087" z3="9.40170985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.96851133" y3="0.38857247" z3="10.01017946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2242915" y3="0.14411273" z3="10.075862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.22753092" y3="-0.64735469" z3="8.36625488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.10073219" y3="-1.85518274" z3="8.73104666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.9908942" y3="-0.41223495" z3="7.59302998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5804,-.851,1.4522;-1.7727,-.151,1.7305;-2.8994,-.6053,.4252;-2.15,-1.868,1.4377;-3.7463,-.761,2.433;-4.5578,-1.4398,2.1113;-4.172,.2601,2.4105;-3.3412,-1.1054,3.8649;-2.5104,-.4452,4.1849;-2.9487,-2.14,3.9015;-4.498,-.9728,4.8702;-5.3259,-1.6481,4.5894;-4.8733,.0679,4.8628;-4.0273,-1.3288,6.2514;-2.4209,-.7108,8.1138;-2.7389,-1.5419,8.7667;-2.2425,.1572,8.7741;-1.1119,-1.0814,7.4077;-.8364,-.2672,6.7125;-1.2869,-1.9788,6.7842;.0374,-1.3536,8.3771;-.2985,-2.0927,9.128;.2678,-.4276,8.9396;1.3149,-1.8727,7.7108;1.0967,-2.8369,7.2142;2.0573,-2.096,8.4982;1.9348,-.911,6.698;2.8953,-1.2995,6.3184;1.2766,-.7526,5.8262;2.1288,.0765,7.1551;-4.1745,-2.5597,6.6279;-4.5567,-2.4964,7.66;-3.5187,-.372,7.1297;-3.4952,.6474,6.7255;-5.8822,2.3476,7.8825;-5.7844,1.8028,6.9272;-5.757,3.4215,7.6625;-6.9137,2.198,8.2492;-4.854,1.8801,8.9115;-3.8377,2.0017,8.4979;-4.8983,2.5437,9.7932;-5.0431,.444,9.4017;-5.9685,.3886,10.0102;-4.2243,.1441,10.0759;-5.2275,-.6474,8.3663;-5.1007,-1.8552,8.731;-5.9909,-.4122,7.593;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264443652564</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001681429536 0.000419952388 0.032243862480 0.008419989667</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112942454 -0.000726245 0.000105746 0.000180646 0.000262854 0.000429382 0.000600317 0.000870280 0.001275899 0.001531778 0.001632677 0.002001898 0.002650393 0.002918862 0.003042864 0.003764295 0.004514209 0.005916236 0.007408303 0.007863240 0.010306607 0.011065539 0.014056648 0.014877626 0.016777363 0.018826085 0.021915578 0.023642631 0.025537499 0.027405273 0.030623778 0.032111711 0.033282639 0.034340884 0.038613582 0.041226623 0.042117772 0.042820641 0.046877449 0.047054335 0.050289324 0.051636053 0.052413337 0.052973935 0.054316516 0.057018843 0.057499565 0.058240529 0.063641262 0.065350587 0.067409625 0.071021883 0.072386686 0.075401037 0.076226674 0.078101099 0.079119661 0.080634918 0.082608640 0.083314133 0.093158054 0.095810112 0.103080701 0.106977074 0.108359152 0.111755485 0.112781818 0.113583006 0.117752239 0.119570461 0.124129149 0.131797997 0.133302169 0.136463587 0.139947973 0.143371258 0.149869289 0.158107290 0.159447808 0.163283015 0.165795370 0.172844142 0.174907329 0.180525237 0.195829113 0.204521094 0.208510623 0.215318970 0.223079806 0.233321283 0.236998722 0.284737088 0.300864496 0.315910718 0.332705328 0.374722042 0.400332742 0.427345823 0.483391138 0.522486532 0.533589984 0.578350034 0.603831193 0.621119016 0.632132105 0.700768719 0.748860634 0.755186128 0.763971890 0.769907513 0.776432073 0.778091607 0.782450249 0.785340822 0.798247819 0.799530931 0.804779525 0.824975874 0.826685812 0.832977657 0.837841180 0.859625116 0.861419142 0.874175142 0.887085155 0.890675784 0.902228766 0.905124306 0.910593035 0.920048253 0.932183255 0.940503084 1.039406970 1.070091506 1.293505465</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.59962106" y3="-0.86259799" z3="1.43593872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.77982305" y3="-0.17203393" z3="1.70612912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.92469258" y3="-0.61472851" z3="0.41112099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.18226401" y3="-1.88556991" z3="1.41865908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.75651161" y3="-0.75670826" z3="2.42716222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.57763766" y3="-1.42883295" z3="2.11451236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17228771" y3="0.26826045" z3="2.40426601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3446856" y3="-1.09916651" z3="3.85775533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51559125" y3="-0.44040142" z3="4.17294462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.95324794" y3="-2.13112804" z3="3.89553956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49364291" y3="-0.96622916" z3="4.86705776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.31857185" y3="-1.64068585" z3="4.58973986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86964182" y3="0.07083923" z3="4.85797614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01972384" y3="-1.32255878" z3="6.24690737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41685471" y3="-0.70639891" z3="8.11327207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7364629" y3="-1.53773271" z3="8.76505628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23984799" y3="0.16117473" z3="8.77453346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1057204" y3="-1.07759862" z3="7.41093944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.82643492" y3="-0.26288521" z3="6.7177136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.27957905" y3="-1.97407519" z3="6.785958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03950476" y3="-1.35271284" z3="8.38476678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30094753" y3="-2.09147121" z3="9.13406475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26972787" y3="-0.42746959" z3="8.9485798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.31869683" y3="-1.87431827" z3="7.72338041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.1002768" y3="-2.83767791" z3="7.22520812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05733877" y3="-2.0999667" z3="8.51371443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.94512843" y3="-0.91333688" z3="6.71378448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.90616798" y3="-1.30424352" z3="6.33747182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29071296" y3="-0.75230305" z3="5.83951081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14014118" y3="0.07321878" z3="7.17246971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16378599" y3="-2.55452348" z3="6.62073818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.54924386" y3="-2.49387508" z3="7.65264707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.51307699" y3="-0.36679144" z3="7.12739391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.49144698" y3="0.65396499" z3="6.72677936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.88490868" y3="2.34551497" z3="7.88546371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7833211" y3="1.80455193" z3="6.92830621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7627475" y3="3.42057633" z3="7.6696416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.91671528" y3="2.1911435" z3="8.24948475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.8573669" y3="1.87761764" z3="8.9148801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84055312" y3="2.00343632" z3="8.50360459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.90518702" y3="2.53812603" z3="9.79871191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04330992" y3="0.43944983" z3="9.39996404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.9692425" y3="0.37956825" z3="10.00716215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22459183" y3="0.13925654" z3="10.07412675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.22395352" y3="-0.64882949" z3="8.36080254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09551" y3="-1.85736151" z3="8.7225983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.98642803" y3="-0.4131493" z3="7.58691352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5996,-.8626,1.4359;-1.7798,-.172,1.7061;-2.9247,-.6147,.4111;-2.1823,-1.8856,1.4187;-3.7565,-.7567,2.4272;-4.5776,-1.4288,2.1145;-4.1723,.2683,2.4043;-3.3447,-1.0992,3.8578;-2.5156,-.4404,4.1729;-2.9532,-2.1311,3.8955;-4.4936,-.9662,4.8671;-5.3186,-1.6407,4.5897;-4.8696,.0708,4.858;-4.0197,-1.3226,6.2469;-2.4169,-.7064,8.1133;-2.7365,-1.5377,8.7651;-2.2398,.1612,8.7745;-1.1057,-1.0776,7.4109;-.8264,-.2629,6.7177;-1.2796,-1.9741,6.786;.0395,-1.3527,8.3848;-.3009,-2.0915,9.1341;.2697,-.4275,8.9486;1.3187,-1.8743,7.7234;1.1003,-2.8377,7.2252;2.0573,-2.1,8.5137;1.9451,-.9133,6.7138;2.9062,-1.3042,6.3375;1.2907,-.7523,5.8395;2.1401,.0732,7.1725;-4.1638,-2.5545,6.6207;-4.5492,-2.4939,7.6526;-3.5131,-.3668,7.1274;-3.4914,.654,6.7268;-5.8849,2.3455,7.8855;-5.7833,1.8046,6.9283;-5.7627,3.4206,7.6696;-6.9167,2.1911,8.2495;-4.8574,1.8776,8.9149;-3.8406,2.0034,8.5036;-4.9052,2.5381,9.7987;-5.0433,.4394,9.4;-5.9692,.3796,10.0072;-4.2246,.1393,10.0741;-5.224,-.6488,8.3608;-5.0955,-1.8574,8.7226;-5.9864,-.4131,7.5869;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264475901877</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001823090756 0.000373209313 0.024188747359 0.008423399803</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112941961 -0.000653083 0.000106819 0.000180776 0.000263156 0.000444149 0.000601008 0.000870474 0.001275935 0.001533909 0.001632865 0.002018451 0.002794224 0.003005717 0.003407771 0.003770212 0.004587988 0.005922530 0.007409955 0.007877341 0.010311112 0.011066234 0.014074464 0.014930443 0.016777198 0.018842693 0.021915963 0.023669588 0.025537521 0.027407707 0.030624216 0.032111818 0.033282673 0.034345170 0.038615225 0.041227108 0.042118388 0.042825142 0.046878498 0.047055003 0.050292412 0.051640387 0.052414897 0.052973953 0.054321729 0.057023408 0.057505409 0.058246167 0.063670535 0.065368894 0.067409853 0.071034323 0.072535285 0.075406207 0.076234132 0.078101564 0.079120002 0.080636571 0.082609553 0.083317888 0.093158086 0.095810474 0.103086840 0.106977101 0.108361556 0.111754909 0.112781870 0.113583085 0.117752185 0.119571077 0.124149159 0.131825476 0.133302533 0.136471206 0.139949070 0.143371568 0.149909182 0.158145457 0.159549048 0.163289165 0.165813808 0.172867707 0.175149159 0.180714521 0.195857558 0.204537494 0.208563440 0.215703237 0.223226491 0.233312349 0.236998828 0.284739585 0.300872681 0.315933295 0.333326669 0.374748016 0.400334783 0.427409810 0.483412787 0.522492569 0.533600122 0.578451901 0.603832490 0.621149503 0.632142012 0.700768680 0.748983693 0.755190718 0.763971892 0.769907537 0.776441550 0.778133071 0.782616211 0.785585279 0.798248215 0.799532898 0.804780071 0.824983851 0.826994931 0.832996698 0.837847827 0.859626537 0.861433406 0.874177090 0.887098359 0.890683405 0.902258385 0.905127140 0.910603432 0.920049900 0.932194197 0.940507717 1.039455810 1.070112033 1.293506941</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.61724088" y3="-0.87020585" z3="1.42310117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.79554875" y3="-0.18244863" z3="1.68776079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.94604389" y3="-0.62277945" z3="0.39951354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.20353977" y3="-1.89329915" z3="1.40658984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.76730037" y3="-0.75903816" z3="2.41929438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.59253617" y3="-1.42634353" z3="2.11143536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17749477" y3="0.26763426" z3="2.39771021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34892215" y3="-1.10399235" z3="3.84745883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50594865" y3="-0.45422684" z3="4.15447253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.97046553" y3="-2.14278898" z3="3.88317065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49077064" y3="-0.95313124" z3="4.86604932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.33141072" y3="-1.6164971" z3="4.59520192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85091653" y3="0.09242931" z3="4.86098111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01162072" y3="-1.31528704" z3="6.2428559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41243257" y3="-0.70257977" z3="8.11380745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.73345671" y3="-1.53444553" z3="8.76419412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23653825" y3="0.16441401" z3="8.77608966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09999265" y3="-1.07395851" z3="7.41428721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81785069" y3="-0.2585996" z3="6.72305809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.27294474" y3="-1.969486" z3="6.78772428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04154514" y3="-1.35150727" z3="8.39166065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30281357" y3="-2.09015098" z3="9.13922488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27114772" y3="-0.42700926" z3="8.9569565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.32225668" y3="-1.87485901" z3="7.73480271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.10387617" y3="-2.83715565" z3="7.23456951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0571789" y3="-2.10298262" z3="8.52788022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.9547538" y3="-0.91389578" z3="6.7290745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.91619147" y3="-1.30655274" z3="6.35570434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30392573" y3="-0.74990412" z3="5.85269998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15051928" y3="0.07143499" z3="7.19004771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15245107" y3="-2.54902639" z3="6.61208051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.54144336" y3="-2.49214563" z3="7.64434519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.50678484" y3="-0.36164573" z3="7.12668811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.48726267" y3="0.660476" z3="6.72966283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.88799833" y3="2.34332926" z3="7.88825213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78337819" y3="1.8062938" z3="6.92926647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.76882608" y3="3.41954133" z3="7.67658186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.91982247" y3="2.1845034" z3="8.25016629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86058923" y3="1.87473971" z3="8.91746831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84358844" y3="2.00455794" z3="8.50795117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.91126748" y3="2.53223986" z3="9.80332562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04346857" y3="0.43456064" z3="9.3977772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97013995" y3="0.37037742" z3="10.00344651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2249025" y3="0.13446625" z3="10.07215589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.21979" y3="-0.6509313" z3="8.3548954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09003163" y3="-1.8603764" z3="8.71356603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.98134539" y3="-0.4144103" z3="7.58034496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6172,-.8702,1.4231;-1.7955,-.1824,1.6878;-2.946,-.6228,.3995;-2.2035,-1.8933,1.4066;-3.7673,-.759,2.4193;-4.5925,-1.4263,2.1114;-4.1775,.2676,2.3977;-3.3489,-1.104,3.8475;-2.5059,-.4542,4.1545;-2.9705,-2.1428,3.8832;-4.4908,-.9531,4.866;-5.3314,-1.6165,4.5952;-4.8509,.0924,4.861;-4.0116,-1.3153,6.2429;-2.4124,-.7026,8.1138;-2.7335,-1.5344,8.7642;-2.2365,.1644,8.7761;-1.1,-1.074,7.4143;-.8179,-.2586,6.7231;-1.2729,-1.9695,6.7877;.0415,-1.3515,8.3917;-.3028,-2.0902,9.1392;.2711,-.427,8.957;1.3223,-1.8749,7.7348;1.1039,-2.8372,7.2346;2.0572,-2.103,8.5279;1.9548,-.9139,6.7291;2.9162,-1.3066,6.3557;1.3039,-.7499,5.8527;2.1505,.0714,7.19;-4.1525,-2.549,6.6121;-4.5414,-2.4921,7.6443;-3.5068,-.3616,7.1267;-3.4873,.6605,6.7297;-5.888,2.3433,7.8883;-5.7834,1.8063,6.9293;-5.7688,3.4195,7.6766;-6.9198,2.1845,8.2502;-4.8606,1.8747,8.9175;-3.8436,2.0046,8.508;-4.9113,2.5322,9.8033;-5.0435,.4346,9.3978;-5.9701,.3704,10.0034;-4.2249,.1345,10.0722;-5.2198,-.6509,8.3549;-5.09,-1.8604,8.7136;-5.9813,-.4144,7.5803;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264505858581</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001646839815 0.000347705402 0.035244140635 0.008421036227</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112941507 -0.000616694 0.000108443 0.000184354 0.000265098 0.000591181 0.000666124 0.000870506 0.001275966 0.001539439 0.001632847 0.002024540 0.002819769 0.003005311 0.003637375 0.003812657 0.004671186 0.005923786 0.007410274 0.007880667 0.010317649 0.011067612 0.014094005 0.014985361 0.016776154 0.018863965 0.021916350 0.023702045 0.025537453 0.027407651 0.030624473 0.032111829 0.033282657 0.034346581 0.038617317 0.041228054 0.042118202 0.042830472 0.046878816 0.047055373 0.050294422 0.051645324 0.052415652 0.052973728 0.054325887 0.057024707 0.057507727 0.058249418 0.063676945 0.065377861 0.067411850 0.071045235 0.072700508 0.075411848 0.076240287 0.078101310 0.079119095 0.080638402 0.082609942 0.083320043 0.093157944 0.095810645 0.103094497 0.106977263 0.108363667 0.111759251 0.112782451 0.113583398 0.117752069 0.119571270 0.124165138 0.131859802 0.133303086 0.136483250 0.139950423 0.143371406 0.149941448 0.158182174 0.159633358 0.163293701 0.165834858 0.172889924 0.175350611 0.180885178 0.195884667 0.204539018 0.208589687 0.215927760 0.223289862 0.233321157 0.237001666 0.284740259 0.300882153 0.315938718 0.333851369 0.374785129 0.400337087 0.427483839 0.483436295 0.522497864 0.533611738 0.578507159 0.603835923 0.621198594 0.632150958 0.700768433 0.749154653 0.755197973 0.763972163 0.769907560 0.776447925 0.778158592 0.782778979 0.785855748 0.798247965 0.799536720 0.804781134 0.824987817 0.827215547 0.833007667 0.837854700 0.859629826 0.861441736 0.874181771 0.887100843 0.890731250 0.902262442 0.905127174 0.910604154 0.920049812 0.932193477 0.940517239 1.039480218 1.070155867 1.293506301</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.63291632" y3="-0.88488523" z3="1.40917978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.7927059" y3="-0.21221798" z3="1.66669275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.9674562" y3="-0.63085285" z3="0.3888777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.23878391" y3="-1.91811609" z3="1.38664734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.77419633" y3="-0.75122809" z3="2.41646502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.61626367" y3="-1.40467267" z3="2.11528071">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50250776" y3="-0.46220045" z3="4.1466365">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.98193241" y3="-2.14512381" z3="3.87390129">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09511697" y3="-1.07058564" z3="7.41736713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0433815" y3="-1.35050071" z3="8.39764625">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.1074508" y3="-2.83532143" z3="7.2412702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05752643" y3="-2.10457093" z3="8.53885342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96221162" y3="-0.91224057" z3="6.74203197">
                           <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="H" id="a30" x3="2.15817185" y3="0.0718466" z3="7.20558406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.14365256" y3="-2.54407241" z3="6.60454226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.53477554" y3="-2.49060031" z3="7.63678807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.50203364" y3="-0.3572772" z3="7.12561638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.48370861" y3="0.66625895" z3="6.73220537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89089545" y3="2.34103334" z3="7.89088264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78325869" y3="1.80739594" z3="6.93032464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7742413" y3="3.41819561" z3="7.68282535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92291737" y3="2.17832922" z3="8.25054816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86390251" y3="1.87195781" z3="8.92034394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84658012" y3="2.00521775" z3="8.51271813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.91740202" y3="2.52685051" z3="9.80796911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04417268" y3="0.43007727" z3="9.39638139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97139382" y3="0.36215273" z3="10.00070412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22580723" y3="0.12985526" z3="10.07093198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.21686658" y3="-0.65259679" z3="8.35026691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08533035" y3="-1.86310405" z3="8.70581556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.97762658" y3="-0.41562897" z3="7.57520924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6329,-.8849,1.4092;-1.7927,-.2122,1.6667;-2.9675,-.6309,.3889;-2.2388,-1.9181,1.3866;-3.7742,-.7512,2.4165;-4.6163,-1.4047,2.1153;-4.1668,.2843,2.3993;-3.3509,-1.1031,3.8414;-2.5025,-.4622,4.1466;-2.9819,-2.1451,3.8739;-4.4863,-.9448,4.8636;-5.3276,-1.6041,4.5957;-4.842,.1001,4.8571;-4.0053,-1.3091,6.2388;-2.4092,-.6997,8.1141;-2.7317,-1.5325,8.7627;-2.2346,.1663,8.7781;-1.0951,-1.0706,7.4174;-.8104,-.2543,6.7283;-1.2669,-1.965,6.7889;.0434,-1.3505,8.3976;-.3038,-2.0898,9.1431;.2723,-.427,8.9649;1.3254,-1.8742,7.7439;1.1075,-2.8353,7.2413;2.0575,-2.1046,8.5389;1.9622,-.9122,6.742;2.924,-1.3056,6.3706;1.3142,-.7455,5.8642;2.1582,.0718,7.2056;-4.1437,-2.5441,6.6045;-4.5348,-2.4906,7.6368;-3.502,-.3573,7.1256;-3.4837,.6663,6.7322;-5.8909,2.341,7.8909;-5.7833,1.8074,6.9303;-5.7742,3.4182,7.6828;-6.9229,2.1783,8.2505;-4.8639,1.872,8.9203;-3.8466,2.0052,8.5127;-4.9174,2.5269,9.808;-5.0442,.4301,9.3964;-5.9714,.3622,10.0007;-4.2258,.1299,10.0709;-5.2169,-.6526,8.3503;-5.0853,-1.8631,8.7058;-5.9776,-.4156,7.5752;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264527333201</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002253150380 0.000447497161 0.023097037571 0.008423123748</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112941228 -0.000893328 0.000109259 0.000184471 0.000266619 0.000596315 0.000870395 0.001191705 0.001276343 0.001583241 0.001634914 0.002038984 0.002862024 0.003019072 0.003693136 0.003979351 0.004776040 0.005925092 0.007410433 0.007880481 0.010326463 0.011068557 0.014109174 0.015032714 0.016775276 0.018879114 0.021916801 0.023731902 0.025537458 0.027409463 0.030624646 0.032111824 0.033282639 0.034346790 0.038618611 0.041229171 0.042119281 0.042836115 0.046878863 0.047055455 0.050294859 0.051669394 0.052416353 0.052973692 0.054327840 0.057024465 0.057507578 0.058249693 0.063681446 0.065376801 0.067417118 0.071060148 0.072874283 0.075420325 0.076243392 0.078102837 0.079144965 0.080642180 0.082609893 0.083322208 0.093157910 0.095810805 0.103100414 0.106977240 0.108364463 0.111791394 0.112784771 0.113583910 0.117752160 0.119571228 0.124168766 0.131895256 0.133309216 0.136497023 0.139952597 0.143371297 0.149959668 0.158188255 0.159713897 0.163297464 0.165845436 0.172908102 0.175500048 0.181009927 0.195900640 0.204553867 0.208590170 0.215949168 0.223330162 0.233932636 0.237070299 0.284756796 0.300890589 0.315966932 0.334239713 0.374857480 0.400338874 0.427578174 0.483487854 0.522498032 0.533612494 0.578513914 0.603838189 0.621227291 0.632155480 0.700768273 0.749370641 0.755213399 0.763973932 0.769907585 0.776448716 0.778164611 0.782873533 0.786016348 0.798247888 0.799541794 0.804784605 0.824987882 0.827266403 0.833008184 0.837864268 0.859633459 0.861455302 0.874193134 0.887132126 0.891135125 0.902319142 0.905127174 0.910606930 0.920051315 0.932196340 0.940516999 1.039480240 1.070175832 1.293506561</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.65215129" y3="-0.89170269" z3="1.39580859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81580294" y3="-0.21911343" z3="1.64822223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.98913216" y3="-0.64069206" z3="0.37587071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.25806832" y3="-1.92155166" z3="1.37730093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.78611253" y3="-0.75716001" z3="2.40617872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.62525648" y3="-1.41071959" z3="2.11137727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.1784739" y3="0.27522186" z3="2.38514974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35688983" y3="-1.10402885" z3="3.83063503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50279069" y3="-0.46622128" z3="4.12614618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.99381092" y3="-2.14665425" z3="3.86618036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48380845" y3="-0.93333732" z3="4.86129349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.33624675" y3="-1.58408436" z3="4.60007847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.8280692" y3="0.11655732" z3="4.85706246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.99727714" y3="-1.30130137" z3="6.23403238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40474171" y3="-0.69572633" z3="8.11383734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72903346" y3="-1.52913776" z3="8.76069106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23129201" y3="0.16939272" z3="8.77925188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08887331" y3="-1.06684137" z3="7.42052999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.80044762" y3="-0.24959082" z3="6.73403192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.25968211" y3="-1.95992244" z3="6.78996821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04531058" y3="-1.35040105" z3="8.40508288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30666063" y3="-2.09003842" z3="9.14824409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27370533" y3="-0.42816881" z3="8.97458574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.32926764" y3="-1.87598091" z3="7.75630278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.11130726" y3="-2.8356703" z3="7.25090421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05715931" y3="-2.10968561" z3="8.55433649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97313006" y3="-0.91359171" z3="6.75907871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.93558106" y3="-1.30890354" z3="6.39096283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32919281" y3="-0.7430911" z3="5.8787841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.16986321" y3="0.068943" z3="7.22558486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.1324212" y3="-2.53773894" z3="6.59572423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.52737485" y3="-2.48753151" z3="7.62816007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4955639" y3="-0.35147549" z3="7.12390686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.47898694" y3="0.67357876" z3="6.73442744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89275832" y3="2.3396683" z3="7.8945571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78140229" y3="1.81028329" z3="6.93198524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.77903932" y3="3.4181077" z3="7.69121859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92506076" y3="2.17219949" z3="8.25142875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.866458" y3="1.86955446" z3="8.92421401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84865455" y3="2.00724085" z3="8.51907831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.92354982" y3="2.52088718" z3="9.81434396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.043808" y3="0.42531207" z3="9.39438434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97182981" y3="0.35270873" z3="9.99709171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22574266" y3="0.12454345" z3="10.06906347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.21245129" y3="-0.6539324" z3="8.34386151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.07999152" y3="-1.86529435" z3="8.69607642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.97228663" y3="-0.41557218" z3="7.56831617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6522,-.8917,1.3958;-1.8158,-.2191,1.6482;-2.9891,-.6407,.3759;-2.2581,-1.9216,1.3773;-3.7861,-.7572,2.4062;-4.6253,-1.4107,2.1114;-4.1785,.2752,2.3851;-3.3569,-1.104,3.8306;-2.5028,-.4662,4.1261;-2.9938,-2.1467,3.8662;-4.4838,-.9333,4.8613;-5.3362,-1.5841,4.6001;-4.8281,.1166,4.8571;-3.9973,-1.3013,6.234;-2.4047,-.6957,8.1138;-2.729,-1.5291,8.7607;-2.2313,.1694,8.7793;-1.0889,-1.0668,7.4205;-.8004,-.2496,6.734;-1.2597,-1.9599,6.79;.0453,-1.3504,8.4051;-.3067,-2.09,9.1482;.2737,-.4282,8.9746;1.3293,-1.876,7.7563;1.1113,-2.8357,7.2509;2.0572,-2.1097,8.5543;1.9731,-.9136,6.7591;2.9356,-1.3089,6.391;1.3292,-.7431,5.8788;2.1699,.0689,7.2256;-4.1324,-2.5377,6.5957;-4.5274,-2.4875,7.6282;-3.4956,-.3515,7.1239;-3.479,.6736,6.7344;-5.8928,2.3397,7.8946;-5.7814,1.8103,6.932;-5.779,3.4181,7.6912;-6.9251,2.1722,8.2514;-4.8665,1.8696,8.9242;-3.8487,2.0072,8.5191;-4.9235,2.5209,9.8143;-5.0438,.4253,9.3944;-5.9718,.3527,9.9971;-4.2257,.1245,10.0691;-5.2125,-.6539,8.3439;-5.08,-1.8653,8.6961;-5.9723,-.4156,7.5683;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264549133681</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002377196938 0.000452261049 0.030756263611 0.008421473941</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112940831 -0.000899294 0.000109948 0.000186493 0.000267035 0.000597508 0.000870575 0.001275669 0.001436876 0.001629052 0.001808896 0.002094563 0.002902865 0.003111125 0.003692851 0.004143599 0.004873986 0.005942955 0.007411397 0.007886649 0.010334576 0.011070672 0.014117086 0.015054162 0.016774353 0.018887415 0.021917160 0.023756577 0.025537410 0.027420470 0.030624825 0.032111852 0.033282828 0.034359308 0.038618683 0.041230175 0.042127200 0.042840419 0.046878734 0.047055213 0.050294708 0.051704976 0.052416148 0.052973750 0.054327022 0.057025655 0.057508251 0.058249856 0.063710323 0.065400517 0.067423236 0.071072857 0.073047652 0.075424656 0.076243014 0.078109358 0.079215253 0.080642307 0.082611528 0.083321628 0.093157817 0.095810764 0.103102298 0.106977281 0.108365049 0.111846718 0.112788606 0.113584888 0.117752218 0.119571346 0.124170536 0.131926509 0.133317220 0.136514331 0.139954128 0.143371187 0.149973517 0.158187288 0.159822171 0.163303839 0.165851543 0.172923475 0.175600774 0.181104380 0.195910644 0.204604319 0.208589196 0.215949151 0.223481595 0.235050762 0.237272907 0.284784921 0.300914290 0.316062734 0.334584942 0.374963424 0.400341514 0.427689866 0.483539360 0.522498001 0.533614511 0.578514274 0.603842831 0.621276584 0.632162305 0.700775877 0.749580524 0.755227908 0.763977186 0.769907727 0.776449054 0.778165462 0.782950263 0.786190328 0.798248420 0.799551388 0.804791847 0.824988076 0.827266796 0.833023681 0.837876151 0.859635866 0.861462698 0.874209203 0.887188272 0.891851505 0.902464244 0.905129491 0.910624151 0.920055207 0.932212120 0.940517120 1.039480989 1.070188055 1.293505159</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.66696087" y3="-0.90609114" z3="1.38273826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.81361539" y3="-0.24506714" z3="1.62610778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.01019051" y3="-0.65144059" z3="0.36540268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.28882458" y3="-1.94470334" z3="1.36030585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.79303063" y3="-0.7513048" z3="2.40342566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64948732" y3="-1.39185903" z3="2.11520169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16886764" y3="0.29038911" z3="2.38726027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35825195" y3="-1.10586709" z3="3.82442542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49236884" y3="-0.47990787" z3="4.11615669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.00965596" y3="-2.15570831" z3="3.85595187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4789863" y3="-0.92216129" z3="4.85957696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.33733592" y3="-1.5653503" z3="4.60188319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.81378278" y3="0.13047272" z3="4.85559136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9909341" y3="-1.29465294" z3="6.23021881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40172287" y3="-0.69330317" z3="8.11448718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72720146" y3="-1.52781807" z3="8.75929669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22952928" y3="0.17074804" z3="8.78161342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08450738" y3="-1.06359083" z3="7.42339229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.7940025" y3="-0.24513877" z3="6.73936978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.25417246" y3="-1.9553514" z3="6.79068557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04677607" y3="-1.34953276" z3="8.41034349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30763232" y3="-2.09024744" z3="9.15101893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27400203" y3="-0.42847949" z3="8.98222385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.33215096" y3="-1.87469872" z3="7.7644638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.11498597" y3="-2.83296644" z3="7.25602555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05712014" y3="-2.11093003" z3="8.56422937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98013843" y3="-0.91058838" z3="6.77190654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.94307336" y3="-1.30609732" z3="6.40564041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33912267" y3="-0.73700628" z3="5.89021806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17671643" y3="0.07042582" z3="7.24168339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.1241499" y3="-2.532579" z3="6.58740848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.52162058" y3="-2.48632694" z3="7.61985567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.49092741" y3="-0.34724358" z3="7.1235123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.47557458" y3="0.67906179" z3="6.73759917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89545003" y3="2.33734426" z3="7.89749391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78185865" y3="1.81101442" z3="6.9336989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78368939" y3="3.41645874" z3="7.69730247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92775467" y3="2.1668904" z3="8.25248484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86959388" y3="1.86633498" z3="8.9271831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8516131" y3="2.00724843" z3="8.52393154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.92914561" y3="2.51493592" z3="9.81896278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04459642" y3="0.42050457" z3="9.39299178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97312737" y3="0.34436096" z3="9.99430208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22673753" y3="0.11938265" z3="10.06774786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.20982796" y3="-0.65569326" z3="8.33915919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0761836" y3="-1.86814822" z3="8.68792427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.96865836" y3="-0.41638159" z3="7.56294869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.667,-.9061,1.3827;-1.8136,-.2451,1.6261;-3.0102,-.6514,.3654;-2.2888,-1.9447,1.3603;-3.793,-.7513,2.4034;-4.6495,-1.3919,2.1152;-4.1689,.2904,2.3873;-3.3583,-1.1059,3.8244;-2.4924,-.4799,4.1162;-3.0097,-2.1557,3.856;-4.479,-.9222,4.8596;-5.3373,-1.5654,4.6019;-4.8138,.1305,4.8556;-3.9909,-1.2947,6.2302;-2.4017,-.6933,8.1145;-2.7272,-1.5278,8.7593;-2.2295,.1707,8.7816;-1.0845,-1.0636,7.4234;-.794,-.2451,6.7394;-1.2542,-1.9554,6.7907;.0468,-1.3495,8.4103;-.3076,-2.0902,9.151;.274,-.4285,8.9822;1.3322,-1.8747,7.7645;1.115,-2.833,7.256;2.0571,-2.1109,8.5642;1.9801,-.9106,6.7719;2.9431,-1.3061,6.4056;1.3391,-.737,5.8902;2.1767,.0704,7.2417;-4.1241,-2.5326,6.5874;-4.5216,-2.4863,7.6199;-3.4909,-.3472,7.1235;-3.4756,.6791,6.7376;-5.8955,2.3373,7.8975;-5.7819,1.811,6.9337;-5.7837,3.4165,7.6973;-6.9278,2.1669,8.2525;-4.8696,1.8663,8.9272;-3.8516,2.0072,8.5239;-4.9291,2.5149,9.819;-5.0446,.4205,9.393;-5.9731,.3444,9.9943;-4.2267,.1194,10.0677;-5.2098,-.6557,8.3392;-5.0762,-1.8681,8.6879;-5.9687,-.4164,7.5629;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264574709352</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002355295753 0.000420649900 0.027558281601 0.008419623530</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112940360 -0.000540561 0.000111704 0.000186585 0.000267276 0.000597527 0.000870641 0.001275692 0.001455559 0.001629193 0.001884351 0.002154804 0.002909944 0.003246463 0.003697573 0.004230362 0.004917441 0.005973641 0.007412509 0.007895940 0.010338372 0.011071125 0.014118063 0.015059641 0.016773327 0.018887066 0.021917437 0.023769699 0.025537414 0.027444821 0.030625089 0.032111860 0.033283442 0.034398462 0.038618441 0.041230296 0.042140581 0.042842617 0.046878644 0.047055029 0.050294936 0.051752160 0.052415912 0.052973785 0.054326736 0.057028109 0.057512283 0.058253415 0.063754673 0.065465783 0.067425814 0.071083655 0.073120594 0.075425325 0.076244336 0.078116429 0.079287892 0.080642268 0.082614117 0.083323346 0.093157763 0.095810835 0.103102961 0.106977592 0.108365073 0.111889478 0.112791355 0.113585054 0.117752144 0.119572241 0.124170370 0.131944814 0.133323864 0.136523878 0.139956395 0.143371071 0.149973771 0.158212141 0.159890038 0.163306378 0.165850934 0.172926136 0.175609822 0.181110032 0.195910387 0.204658475 0.208591785 0.216004961 0.223723141 0.235897657 0.237817264 0.284833868 0.300978469 0.316209893 0.334697616 0.375023176 0.400343062 0.427734070 0.483554802 0.522497823 0.533614696 0.578523163 0.603845568 0.621299933 0.632164911 0.700785595 0.749683194 0.755238928 0.763980103 0.769907828 0.776449420 0.778166834 0.782958150 0.786218524 0.798248559 0.799556721 0.804799506 0.824990638 0.827313694 0.833081712 0.837885730 0.859636881 0.861466509 0.874220946 0.887234984 0.892591668 0.902689736 0.905129985 0.910639858 0.920062098 0.932214371 0.940522754 1.039493559 1.070188238 1.293504595</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.68613721" y3="-0.91744932" z3="1.36893022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.8298228" y3="-0.26372606" z3="1.60876143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.03210561" y3="-0.66055262" z3="0.35342195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.31638286" y3="-1.95775402" z3="1.34631208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.80403379" y3="-0.75382049" z3="2.39442611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66208217" y3="-1.38977593" z3="2.11236212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.17393229" y3="0.28787236" z3="2.37604669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36391643" y3="-1.10617556" z3="3.81420274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49569537" y3="-0.48406369" z3="4.09880808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.02040285" y3="-2.15517262" z3="3.84851696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47565308" y3="-0.91143765" z3="4.85637681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3419046" y3="-1.5467603" z3="4.60490449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.80032713" y3="0.14418586" z3="4.85277849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98316446" y3="-1.28664821" z3="6.22492982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39761065" y3="-0.68999046" z3="8.11433674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72515756" y3="-1.52570431" z3="8.75664644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2268095" y3="0.17256641" z3="8.78380019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07840621" y3="-1.05973629" z3="7.42668586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78424534" y3="-0.23975263" z3="6.74591241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.24687709" y3="-1.94966495" z3="6.79110935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0486596" y3="-1.3498973" z3="8.41756408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3100634" y3="-2.09193468" z3="9.15502819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27508535" y3="-0.43064995" z3="8.99269083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.33594747" y3="-1.87554271" z3="7.77577239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.11911082" y3="-2.83178545" z3="7.26339373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05693084" y3="-2.11574315" z3="8.57808632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99027271" y3="-0.9094964" z3="6.78910113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.95386347" y3="-1.3059943" z3="6.42546368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35320792" y3="-0.73137981" z3="5.90536177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1871933" y3="0.06945008" z3="7.26303192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.11353384" y3="-2.525923" z3="6.57808833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.51438656" y3="-2.48308213" z3="7.61049323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.48462457" y3="-0.34148491" z3="7.12170024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.47044819" y3="0.68657785" z3="6.74027469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89684046" y3="2.33601251" z3="7.9013707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77894226" y3="1.81414727" z3="6.93540839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78791188" y3="3.4164867" z3="7.70626372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92969972" y3="2.16063148" z3="8.25296154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87213281" y3="1.86378879" z3="8.93166941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85345692" y3="2.00923284" z3="8.53145621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.93573207" y3="2.50863237" z3="9.82608174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.044416" y3="0.41554782" z3="9.39124145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97378857" y3="0.33471217" z3="9.99077013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22700615" y3="0.11360525" z3="10.06616407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.20568311" y3="-0.65677988" z3="8.33276807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.07092617" y3="-1.87042744" z3="8.67768231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.96349585" y3="-0.41580625" z3="7.55619458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6861,-.9174,1.3689;-1.8298,-.2637,1.6088;-3.0321,-.6606,.3534;-2.3164,-1.9578,1.3463;-3.804,-.7538,2.3944;-4.6621,-1.3898,2.1124;-4.1739,.2879,2.376;-3.3639,-1.1062,3.8142;-2.4957,-.4841,4.0988;-3.0204,-2.1552,3.8485;-4.4757,-.9114,4.8564;-5.3419,-1.5468,4.6049;-4.8003,.1442,4.8528;-3.9832,-1.2866,6.2249;-2.3976,-.69,8.1143;-2.7252,-1.5257,8.7566;-2.2268,.1726,8.7838;-1.0784,-1.0597,7.4267;-.7842,-.2398,6.7459;-1.2469,-1.9497,6.7911;.0487,-1.3499,8.4176;-.3101,-2.0919,9.155;.2751,-.4306,8.9927;1.3359,-1.8755,7.7758;1.1191,-2.8318,7.2634;2.0569,-2.1157,8.5781;1.9903,-.9095,6.7891;2.9539,-1.306,6.4255;1.3532,-.7314,5.9054;2.1872,.0695,7.263;-4.1135,-2.5259,6.5781;-4.5144,-2.4831,7.6105;-3.4846,-.3415,7.1217;-3.4704,.6866,6.7403;-5.8968,2.336,7.9014;-5.7789,1.8141,6.9354;-5.7879,3.4165,7.7063;-6.9297,2.1606,8.253;-4.8721,1.8638,8.9317;-3.8535,2.0092,8.5315;-4.9357,2.5086,9.8261;-5.0444,.4155,9.3912;-5.9738,.3347,9.9908;-4.227,.1136,10.0662;-5.2057,-.6568,8.3328;-5.0709,-1.8704,8.6777;-5.9635,-.4158,7.5562;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264601191762</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001481756750 0.000270488313 0.027132577691 0.008420798287</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112939629 -0.000375697 0.000111911 0.000187560 0.000267514 0.000597815 0.000870709 0.001275917 0.001458413 0.001629207 0.001900297 0.002181922 0.002910016 0.003390973 0.003724032 0.004273104 0.004924958 0.005996410 0.007413132 0.007902250 0.010338332 0.011072419 0.014117729 0.015059829 0.016771954 0.018886819 0.021917976 0.023785626 0.025537960 0.027479311 0.030625622 0.032111855 0.033284540 0.034481731 0.038618366 0.041230208 0.042157322 0.042844464 0.046878535 0.047054783 0.050295518 0.051780600 0.052415390 0.052973561 0.054328104 0.057031285 0.057519769 0.058261010 0.063762892 0.065538817 0.067426025 0.071088384 0.073145482 0.075425313 0.076249808 0.078121480 0.079325942 0.080645954 0.082616760 0.083331599 0.093157756 0.095810820 0.103103009 0.106977659 0.108365447 0.111898367 0.112791849 0.113585041 0.117752022 0.119572143 0.124170339 0.131952844 0.133323216 0.136529311 0.139957489 0.143370867 0.149973417 0.158253649 0.159961804 0.163308086 0.165850971 0.172925546 0.175612192 0.181113375 0.195911285 0.204685063 0.208592538 0.216069908 0.223784860 0.236078021 0.238079052 0.284843485 0.300996289 0.316275247 0.334727239 0.375040593 0.400344341 0.427738142 0.483562180 0.522500295 0.533629178 0.578535398 0.603855367 0.621373811 0.632179180 0.700855059 0.749736016 0.755244486 0.763983343 0.769907849 0.776450736 0.778177153 0.782958557 0.786221546 0.798251779 0.799561032 0.804807570 0.824993156 0.827429292 0.833181812 0.837895096 0.859636786 0.861466946 0.874225951 0.887239256 0.892981650 0.902791931 0.905131152 0.910648611 0.920064986 0.932213890 0.940524920 1.039494548 1.070192289 1.293504369</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.70224904" y3="-0.93104987" z3="1.35599898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.835214" y3="-0.28493148" z3="1.58556743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.05250481" y3="-0.67492278" z3="0.34161151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.34351544" y3="-1.97524937" z3="1.33481707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.81156357" y3="-0.7510732" z3="2.38975178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.68336886" y3="-1.37546977" z3="2.11466544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16706168" y3="0.29714876" z3="2.37373343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36651126" y3="-1.10911403" z3="3.80675376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48310967" y3="-0.50023593" z3="4.08508155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.04000754" y3="-2.16635496" z3="3.83790145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47074998" y3="-0.89869032" z3="4.85464709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.34470266" y3="-1.52525208" z3="4.60774236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.78444741" y3="0.1602094" z3="4.85132784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97633654" y3="-1.27899195" z3="6.22095295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39453264" y3="-0.68763739" z3="8.11513021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72334998" y3="-1.52486366" z3="8.75474527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22515322" y3="0.17341191" z3="8.78685732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07385405" y3="-1.056124" z3="7.42971819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.77736181" y3="-0.23439582" z3="6.75219064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.24104235" y3="-1.94418365" z3="6.79122414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05001674" y3="-1.34969013" z3="8.42307146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3114239" y3="-2.09350281" z3="9.15728054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27511527" y3="-0.4321915" z3="9.00150337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.33901237" y3="-1.87441288" z3="7.78407968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.12321401" y3="-2.82880482" z3="7.26782463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05686073" y3="-2.11784879" z3="8.58814329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99772071" y3="-0.90580161" z3="6.8029989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.96208526" y3="-1.30214252" z3="6.44129683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36390609" y3="-0.72397181" z3="5.91774235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19407638" y3="0.0712865" z3="7.28098769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.10489483" y3="-2.5198668" z3="6.56910532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.50902355" y3="-2.4812376" z3="7.60146368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.47971959" y3="-0.33668469" z3="7.12156086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.46664553" y3="0.69270134" z3="6.74405906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89871195" y3="2.33412683" z3="7.9049533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77894576" y3="1.81516727" z3="6.93799003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79107915" y3="3.41506855" z3="7.71283376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.93157707" y3="2.15653153" z3="8.25458792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87485744" y3="1.86040485" z3="8.9353808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85591198" y3="2.00893256" z3="8.53739848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9410081" y3="2.50216148" z3="9.83162364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04524054" y3="0.41045626" z3="9.38990065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.9753686" y3="0.32594903" z3="9.9876395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22834603" y3="0.10767111" z3="10.06507092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.2029095" y3="-0.65836525" z3="8.32751427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06765871" y3="-1.87299872" z3="8.66872134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.95953286" y3="-0.41582988" z3="7.55020115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7022,-.931,1.356;-1.8352,-.2849,1.5856;-3.0525,-.6749,.3416;-2.3435,-1.9752,1.3348;-3.8116,-.7511,2.3898;-4.6834,-1.3755,2.1147;-4.1671,.2971,2.3737;-3.3665,-1.1091,3.8068;-2.4831,-.5002,4.0851;-3.04,-2.1664,3.8379;-4.4707,-.8987,4.8546;-5.3447,-1.5253,4.6077;-4.7844,.1602,4.8513;-3.9763,-1.279,6.221;-2.3945,-.6876,8.1151;-2.7233,-1.5249,8.7547;-2.2252,.1734,8.7869;-1.0739,-1.0561,7.4297;-.7774,-.2344,6.7522;-1.241,-1.9442,6.7912;.05,-1.3497,8.4231;-.3114,-2.0935,9.1573;.2751,-.4322,9.0015;1.339,-1.8744,7.7841;1.1232,-2.8288,7.2678;2.0569,-2.1178,8.5881;1.9977,-.9058,6.803;2.9621,-1.3021,6.4413;1.3639,-.724,5.9177;2.1941,.0713,7.281;-4.1049,-2.5199,6.5691;-4.509,-2.4812,7.6015;-3.4797,-.3367,7.1216;-3.4666,.6927,6.7441;-5.8987,2.3341,7.905;-5.7789,1.8152,6.938;-5.7911,3.4151,7.7128;-6.9316,2.1565,8.2546;-4.8749,1.8604,8.9354;-3.8559,2.0089,8.5374;-4.941,2.5022,9.8316;-5.0452,.4105,9.3899;-5.9754,.3259,9.9876;-4.2283,.1077,10.0651;-5.2029,-.6584,8.3275;-5.0677,-1.873,8.6687;-5.9595,-.4158,7.5502;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264618359799</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001791840670 0.000377411129 0.033261279837 0.008420701122</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112938965 -0.000449809 0.000114125 0.000189307 0.000267600 0.000598621 0.000870799 0.001277056 0.001458967 0.001629214 0.001899528 0.002180155 0.002912669 0.003503093 0.003819939 0.004282919 0.004924450 0.006001014 0.007412937 0.007901910 0.010339386 0.011074658 0.014119954 0.015059604 0.016772057 0.018888902 0.021919137 0.023817885 0.025540719 0.027520215 0.030627244 0.032111873 0.033286717 0.034656634 0.038618495 0.041230124 0.042178790 0.042847326 0.046878467 0.047054687 0.050296351 0.051816033 0.052416048 0.052973418 0.054329960 0.057033252 0.057527183 0.058268247 0.063772236 0.065612571 0.067425763 0.071092597 0.073146344 0.075425564 0.076256583 0.078124052 0.079360725 0.080647003 0.082617776 0.083331384 0.093158098 0.095810816 0.103103845 0.106977641 0.108366265 0.111901062 0.112792192 0.113585070 0.117752075 0.119572328 0.124170969 0.131953754 0.133323076 0.136530243 0.139958714 0.143370864 0.149974200 0.158294201 0.160016511 0.163308383 0.165851846 0.172925643 0.175643001 0.181148610 0.195916468 0.204705887 0.208596317 0.216161613 0.223873565 0.236177541 0.238353657 0.284858650 0.301022540 0.316328460 0.334730729 0.375043024 0.400345410 0.427739537 0.483607818 0.522505940 0.533647566 0.578556961 0.603865699 0.621443564 0.632194371 0.700918331 0.749804460 0.755257066 0.763987805 0.769907837 0.776455491 0.778203195 0.782977274 0.786242824 0.798253081 0.799562532 0.804813683 0.824995485 0.827550102 0.833292608 0.837902776 0.859636740 0.861466842 0.874228870 0.887248851 0.893277202 0.902903818 0.905131143 0.910654684 0.920069854 0.932214470 0.940536026 1.039499177 1.070205604 1.293503014</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.71892851" y3="-0.94642086" z3="1.34338385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.84123227" y3="-0.31441305" z3="1.57022038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.07260436" y3="-0.68290596" z3="0.33198133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.37677672" y3="-1.99760797" z3="1.31762581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.81986272" y3="-0.75167723" z3="2.38261299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.69622116" y3="-1.36880404" z3="2.11397206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16564662" y3="0.29859053" z3="2.36441625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37102069" y3="-1.10858337" z3="3.79844729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48951111" y3="-0.50246791" z3="4.07153108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.04786754" y3="-2.16311286" z3="3.83366188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46715311" y3="-0.88739858" z3="4.85148685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.35086071" y3="-1.503871" z3="4.60991225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.76799476" y3="0.17601833" z3="4.84925897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96962693" y3="-1.27144522" z3="6.21577842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39127962" y3="-0.68561748" z3="8.11527596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.72180893" y3="-1.52454399" z3="8.75185578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22344984" y3="0.17354708" z3="8.789856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0687387" y3="-1.05257171" z3="7.43262385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76945538" y3="-0.22880604" z3="6.75875166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.23453989" y3="-1.93847008" z3="6.79079347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05153502" y3="-1.35027763" z3="8.42896944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31316058" y3="-2.09624843" z3="9.15944436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27533571" y3="-0.43489215" z3="9.01127296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.34241404" y3="-1.87392372" z3="7.79293449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.12745539" y3="-2.82598515" z3="7.27202948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05684438" y3="-2.12143365" z3="8.59885657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.00612066" y3="-0.90209478" z3="6.81836551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.97121552" y3="-1.29828721" z3="6.45849479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37575396" y3="-0.71555676" z3="5.93159699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20220579" y3="0.07265917" z3="7.30122727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.09619093" y3="-2.51368197" z3="6.55946145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.5030621" y3="-2.47876926" z3="7.59165714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.47430204" y3="-0.33183763" z3="7.12026382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.46201879" y3="0.69934187" z3="6.74745621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89952209" y3="2.33273095" z3="7.90894673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77554255" y3="1.81840307" z3="6.93963001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79433488" y3="3.41510887" z3="7.72219205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.93307546" y3="2.15044393" z3="8.25511568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87697427" y3="1.8572065" z3="8.93986992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85735058" y3="2.00940828" z3="8.54470387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.94651177" y3="2.49537184" z3="9.83856988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04551402" y3="0.40511857" z3="9.38845504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97652858" y3="0.31666848" z3="9.98428928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.22926887" y3="0.10116246" z3="10.06386999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.19973827" y3="-0.65972762" z3="8.32164189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06349147" y3="-1.87579316" z3="8.65862833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.95519768" y3="-0.4152162" z3="7.54396257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7189,-.9464,1.3434;-1.8412,-.3144,1.5702;-3.0726,-.6829,.332;-2.3768,-1.9976,1.3176;-3.8199,-.7517,2.3826;-4.6962,-1.3688,2.114;-4.1656,.2986,2.3644;-3.371,-1.1086,3.7984;-2.4895,-.5025,4.0715;-3.0479,-2.1631,3.8337;-4.4672,-.8874,4.8515;-5.3509,-1.5039,4.6099;-4.768,.176,4.8493;-3.9696,-1.2714,6.2158;-2.3913,-.6856,8.1153;-2.7218,-1.5245,8.7519;-2.2234,.1735,8.7899;-1.0687,-1.0526,7.4326;-.7695,-.2288,6.7588;-1.2345,-1.9385,6.7908;.0515,-1.3503,8.429;-.3132,-2.0962,9.1594;.2753,-.4349,9.0113;1.3424,-1.8739,7.7929;1.1275,-2.826,7.272;2.0568,-2.1214,8.5989;2.0061,-.9021,6.8184;2.9712,-1.2983,6.4585;1.3758,-.7156,5.9316;2.2022,.0727,7.3012;-4.0962,-2.5137,6.5595;-4.5031,-2.4788,7.5917;-3.4743,-.3318,7.1203;-3.462,.6993,6.7475;-5.8995,2.3327,7.9089;-5.7755,1.8184,6.9396;-5.7943,3.4151,7.7222;-6.9331,2.1504,8.2551;-4.877,1.8572,8.9399;-3.8574,2.0094,8.5447;-4.9465,2.4954,9.8386;-5.0455,.4051,9.3885;-5.9765,.3167,9.9843;-4.2293,.1012,10.0639;-5.1997,-.6597,8.3216;-5.0635,-1.8758,8.6586;-5.9552,-.4152,7.544;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264631862684</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001929373204 0.000483255121 0.023635398669 0.008420537173</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112938374 -0.001024461 0.000114619 0.000190997 0.000267583 0.000601468 0.000871682 0.001280424 0.001471724 0.001629361 0.001906189 0.002203507 0.002925669 0.003567834 0.004071480 0.004282708 0.004933345 0.006000790 0.007413874 0.007907579 0.010353846 0.011086351 0.014133418 0.015060271 0.016789000 0.018920010 0.021922614 0.023947121 0.025552185 0.027584051 0.030633079 0.032112059 0.033290918 0.035232400 0.038618348 0.041230078 0.042225809 0.042860200 0.046879006 0.047055545 0.050297678 0.051846390 0.052419326 0.052973303 0.054334066 0.057035671 0.057538919 0.058280241 0.063766757 0.065672457 0.067425506 0.071094266 0.073148085 0.075426737 0.076263142 0.078125133 0.079385038 0.080647812 0.082617930 0.083331349 0.093159046 0.095810816 0.103112665 0.106978624 0.108372943 0.111901088 0.112792113 0.113585399 0.117752489 0.119581239 0.124171338 0.131953721 0.133337284 0.136530378 0.139959891 0.143370800 0.149974495 0.158318420 0.160133895 0.163308335 0.165851476 0.172928287 0.175745286 0.181263628 0.195925098 0.204719684 0.208599728 0.216239449 0.223885899 0.236182615 0.238380731 0.284857162 0.301020827 0.316327304 0.334731709 0.375045893 0.400346128 0.427783210 0.483926155 0.522557965 0.533766878 0.578577455 0.603906807 0.621737885 0.632274439 0.701139856 0.750002399 0.755290798 0.763999005 0.769908110 0.776467977 0.778262682 0.783024012 0.786302226 0.798255416 0.799564652 0.804823415 0.824997466 0.827712043 0.833472180 0.837916367 0.859636659 0.861468275 0.874229695 0.887248505 0.893363063 0.902922823 0.905131289 0.910655185 0.920070218 0.932217261 0.940538785 1.039499804 1.070210554 1.293506901</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.73655199" y3="-0.95877878" z3="1.33088437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.85746084" y3="-0.32843543" z3="1.54778151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09157295" y3="-0.70088215" z3="0.31897558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39781635" y3="-2.00765795" z3="1.31270714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.82925612" y3="-0.75173084" z3="2.37605058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.71687471" y3="-1.35928245" z3="2.11502828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.16301875" y3="0.30326981" z3="2.35808454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37454351" y3="-1.11097534" z3="3.78990076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47235384" y3="-0.52000765" z3="4.05401782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.07150293" y3="-2.17638544" z3="3.82188982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46225375" y3="-0.87432049" z3="4.84929613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3467613" y3="-1.48625606" z3="4.61233934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.75821987" y3="0.18749696" z3="4.84480673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96286936" y3="-1.26233844" z3="6.21157469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38827101" y3="-0.68302983" z3="8.11580584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22174382" y3="0.17406694" z3="8.79328886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06407853" y3="-1.04867508" z3="7.43558215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76180389" y3="-0.22269996" z3="6.76570076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.22866206" y3="-1.93212652" z3="6.79008971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05259698" y3="-1.35107871" z3="8.43467281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31533412" y3="-2.09951458" z3="9.16103892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27506196" y3="-0.43809239" z3="9.02125972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.34544568" y3="-1.87342008" z3="7.80148517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.13153886" y3="-2.82297705" z3="7.27558703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0563541" y3="-2.12527234" z3="8.60921934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01427052" y3="-0.89808668" z3="6.83386324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.98023547" y3="-1.29402898" z3="6.47590768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38756931" y3="-0.70657413" z3="5.94551325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20989245" y3="0.07417039" z3="7.3219376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08749497" y3="-2.5061718" z3="6.55015502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4980002" y3="-2.47555355" z3="7.58228377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.46936412" y3="-0.32587851" z3="7.11994599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.45776934" y3="0.70664998" z3="6.7512931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.90022383" y3="2.33173856" z3="7.9131542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77406689" y3="1.82080956" z3="6.942697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79625855" y3="3.41459463" z3="7.72996339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.9338767" y3="2.14711473" z3="8.25687461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87888818" y3="1.85417511" z3="8.94432494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85882654" y3="2.00911435" z3="8.55159578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95099615" y3="2.48901757" z3="9.84506078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04612027" y3="0.40030432" z3="9.3873318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97799808" y3="0.30822948" z3="9.98124906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2305747" y3="0.09489553" z3="10.06294377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.19692164" y3="-0.66054529" z3="8.31612615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06038438" y3="-1.87763385" z3="8.64909676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.95123034" y3="-0.41409207" z3="7.53790461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7366,-.9588,1.3309;-1.8575,-.3284,1.5478;-3.0916,-.7009,.319;-2.3978,-2.0077,1.3127;-3.8293,-.7517,2.3761;-4.7169,-1.3593,2.115;-4.163,.3033,2.3581;-3.3745,-1.111,3.7899;-2.4724,-.52,4.054;-3.0715,-2.1764,3.8219;-4.4623,-.8743,4.8493;-5.3468,-1.4863,4.6123;-4.7582,.1875,4.8448;-3.9629,-1.2623,6.2116;-2.3883,-.683,8.1158;-2.7205,-1.5238,8.7491;-2.2217,.1741,8.7933;-1.0641,-1.0487,7.4356;-.7618,-.2227,6.7657;-1.2287,-1.9321,6.7901;.0526,-1.3511,8.4347;-.3153,-2.0995,9.161;.2751,-.4381,9.0213;1.3454,-1.8734,7.8015;1.1315,-2.823,7.2756;2.0564,-2.1253,8.6092;2.0143,-.8981,6.8339;2.9802,-1.294,6.4759;1.3876,-.7066,5.9455;2.2099,.0742,7.3219;-4.0875,-2.5062,6.5502;-4.498,-2.4756,7.5823;-3.4694,-.3259,7.1199;-3.4578,.7066,6.7513;-5.9002,2.3317,7.9132;-5.7741,1.8208,6.9427;-5.7963,3.4146,7.73;-6.9339,2.1471,8.2569;-4.8789,1.8542,8.9443;-3.8588,2.0091,8.5516;-4.951,2.489,9.8451;-5.0461,.4003,9.3873;-5.978,.3082,9.9812;-4.2306,.0949,10.0629;-5.1969,-.6605,8.3161;-5.0604,-1.8776,8.6491;-5.9512,-.4141,7.5379;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264628283390</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003469748052 0.000812396289 0.032219051954 0.008421599087</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112937963 -0.002375050 0.000114828 0.000192566 0.000267897 0.000603673 0.000872936 0.001280935 0.001481575 0.001631323 0.001916223 0.002277953 0.002947194 0.003575596 0.004151043 0.004324990 0.004945642 0.006032392 0.007420972 0.007952233 0.010392600 0.011110425 0.014156132 0.015073121 0.016836679 0.019023761 0.021928568 0.024304014 0.025587274 0.027669782 0.030648337 0.032112446 0.033295499 0.037073127 0.038618359 0.041230004 0.042367566 0.042955440 0.046883968 0.047062215 0.050299582 0.051893703 0.052434046 0.052973336 0.054339445 0.057036447 0.057559339 0.058300843 0.063769437 0.065743580 0.067427149 0.071097793 0.073171326 0.075427434 0.076269087 0.078125007 0.079402011 0.080648040 0.082618913 0.083371019 0.093162927 0.095811093 0.103168727 0.106985369 0.108400325 0.111916560 0.112792080 0.113585903 0.117752550 0.119631315 0.124174510 0.131956149 0.133396919 0.136529965 0.139963511 0.143371140 0.149975287 0.158328717 0.160369340 0.163308245 0.165855354 0.172934787 0.175978027 0.181536283 0.195940509 0.204736071 0.208608141 0.216295018 0.223899440 0.236174823 0.238411971 0.284856649 0.301020233 0.316328268 0.334745319 0.375075428 0.400346103 0.427941470 0.484958177 0.522786620 0.534127114 0.578621242 0.604019624 0.622570669 0.632573014 0.701651585 0.750726955 0.755448611 0.764035330 0.769909148 0.776505931 0.778397503 0.783118838 0.786509123 0.798255991 0.799568873 0.804842770 0.825000624 0.827934422 0.833782388 0.837943934 0.859637104 0.861468210 0.874230805 0.887253337 0.893434493 0.902945485 0.905131261 0.910655869 0.920070591 0.932226940 0.940543400 1.039500474 1.070210737 1.293507097</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.7514363" y3="-0.97191834" z3="1.31904728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.85642111" y3="-0.35406369" z3="1.5261964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11458603" y3="-0.71253589" z3="0.30942027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.43003541" y3="-2.03047652" z3="1.29802042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.83489134" y3="-0.7491993" z3="2.37179132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.72873421" y3="-1.34625952" z3="2.11411273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.15748721" y3="0.30883969" z3="2.35652062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37725378" y3="-1.11662702" z3="3.78222536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48197407" y3="-0.52996843" z3="4.04616638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.07684262" y3="-2.17700182" z3="3.81569833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45721152" y3="-0.86681156" z3="4.84610143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36270674" y3="-1.46229312" z3="4.61607473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.7306714" y3="0.20700628" z3="4.84459472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95585389" y3="-1.25780847" z3="6.2069723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38566302" y3="-0.68145504" z3="8.11620441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71880985" y3="-1.52370553" z3="8.74689165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2211837" y3="0.17424303" z3="8.79597212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05974256" y3="-1.04509788" z3="7.43836693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.75541782" y3="-0.21698476" z3="6.77221625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.22283052" y3="-1.92630338" z3="6.78947605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05371947" y3="-1.35140596" z3="8.4396968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31672661" y3="-2.1023403" z3="9.16209281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27454504" y3="-0.44066079" z3="9.03035813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.3483369" y3="-1.87192483" z3="7.80877127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.13565023" y3="-2.81907178" z3="7.27806903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05618905" y3="-2.12771202" z3="8.61785201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02115577" y3="-0.89294648" z3="6.84780497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.98794067" y3="-1.2881256" z3="6.49133253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3976406" y3="-0.69696502" z3="5.9582842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21590544" y3="0.07693864" z3="7.3408993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07927832" y3="-2.50237317" z3="6.54240716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.49292335" y3="-2.4743506" z3="7.57373842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.46471283" y3="-0.32287735" z3="7.11873319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.45431517" y3="0.71114456" z3="6.75409046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.90115123" y3="2.3306913" z3="7.91685975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77372932" y3="1.82266367" z3="6.94506337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79769225" y3="3.4141441" z3="7.73687277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.9350026" y3="2.1444682" z3="8.25902831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88052312" y3="1.85068857" z3="8.94755262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.86019277" y3="2.00786395" z3="8.55648704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95427156" y3="2.48245265" z3="9.85027208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0467909" y3="0.39520264" z3="9.38549244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.97960717" y3="0.30015562" z3="9.97742147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.23212567" y3="0.08863135" z3="10.06162234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.19460526" y3="-0.66225446" z3="8.31064544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05762122" y3="-1.88033572" z3="8.64009785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.94754477" y3="-0.4139426" z3="7.53173635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7514,-.9719,1.319;-1.8564,-.3541,1.5262;-3.1146,-.7125,.3094;-2.43,-2.0305,1.298;-3.8349,-.7492,2.3718;-4.7287,-1.3463,2.1141;-4.1575,.3088,2.3565;-3.3773,-1.1166,3.7822;-2.482,-.53,4.0462;-3.0768,-2.177,3.8157;-4.4572,-.8668,4.8461;-5.3627,-1.4623,4.6161;-4.7307,.207,4.8446;-3.9559,-1.2578,6.207;-2.3857,-.6815,8.1162;-2.7188,-1.5237,8.7469;-2.2212,.1742,8.796;-1.0597,-1.0451,7.4384;-.7554,-.217,6.7722;-1.2228,-1.9263,6.7895;.0537,-1.3514,8.4397;-.3167,-2.1023,9.1621;.2745,-.4407,9.0304;1.3483,-1.8719,7.8088;1.1357,-2.8191,7.2781;2.0562,-2.1277,8.6179;2.0212,-.8929,6.8478;2.9879,-1.2881,6.4913;1.3976,-.697,5.9583;2.2159,.0769,7.3409;-4.0793,-2.5024,6.5424;-4.4929,-2.4744,7.5737;-3.4647,-.3229,7.1187;-3.4543,.7111,6.7541;-5.9012,2.3307,7.9169;-5.7737,1.8227,6.9451;-5.7977,3.4141,7.7369;-6.935,2.1445,8.259;-4.8805,1.8507,8.9476;-3.8602,2.0079,8.5565;-4.9543,2.4825,9.8503;-5.0468,.3952,9.3855;-5.9796,.3002,9.9774;-4.2321,.0886,10.0616;-5.1946,-.6623,8.3106;-5.0576,-1.8803,8.6401;-5.9475,-.4139,7.5317;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264618828965</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004641788304 0.001110573049 0.027482348696 0.008421558705</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112937825 -0.003672577 0.000115343 0.000192669 0.000267963 0.000604123 0.000873611 0.001280917 0.001481694 0.001634671 0.001915656 0.002292112 0.002950319 0.003577229 0.004199208 0.004339603 0.004944689 0.006065824 0.007429616 0.007989475 0.010416209 0.011125564 0.014160772 0.015114481 0.016855510 0.019127120 0.021932950 0.024727366 0.025635456 0.027747380 0.030664531 0.032112703 0.033297336 0.038608066 0.039953020 0.041234639 0.042573340 0.044088110 0.046912281 0.047125386 0.050300086 0.051888993 0.052460741 0.052973593 0.054343392 0.057037162 0.057587091 0.058334160 0.063810514 0.065831753 0.067429379 0.071103987 0.073199834 0.075427919 0.076271554 0.078126319 0.079398538 0.080656154 0.082629710 0.083575586 0.093178114 0.095811781 0.103321088 0.107007450 0.108480514 0.111962415 0.112792031 0.113585947 0.117752432 0.119796308 0.124181246 0.131965898 0.133552399 0.136529751 0.139968317 0.143370973 0.149974813 0.158327243 0.160688102 0.163308183 0.165880263 0.172939417 0.176193133 0.181781513 0.195944507 0.204739166 0.208617360 0.216294775 0.223909488 0.236177421 0.238393869 0.284859561 0.301051024 0.316413144 0.334890491 0.375136736 0.400349610 0.428213762 0.486943774 0.523374643 0.534995641 0.578740289 0.604273638 0.624528248 0.633731267 0.702888350 0.752193962 0.756022854 0.764140891 0.769913060 0.776584039 0.778594930 0.783166658 0.786713681 0.798256409 0.799580911 0.804875788 0.825003270 0.828090114 0.833978949 0.837969324 0.859638394 0.861473118 0.874230719 0.887299436 0.893436881 0.902944266 0.905132174 0.910655661 0.920071011 0.932233385 0.940543297 1.039516628 1.070229176 1.293506075</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.76851028" y3="-0.98828845" z3="1.3070748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.87092194" y3="-0.38154604" z3="1.5141534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13239029" y3="-0.72007116" z3="0.30082749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.45746616" y3="-2.04755615" z3="1.28373432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.84332999" y3="-0.75080464" z3="2.36457023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.74641429" y3="-1.33980421" z3="2.11697758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.15294893" y3="0.31130611" z3="2.34476414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38293238" y3="-1.1115249" z3="3.77579118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46641104" y3="-0.53697448" z3="4.02726023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.10067473" y3="-2.18222134" z3="3.81067766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45429822" y3="-0.84996721" z3="4.84482225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.34943207" y3="-1.44435883" z3="4.61549453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.72983366" y3="0.21492083" z3="4.84038649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95030085" y3="-1.24791779" z3="6.2028865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38268089" y3="-0.67980094" z3="8.11711235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71744579" y3="-1.524074" z3="8.74440035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21942534" y3="0.17375196" z3="8.79984828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05517949" y3="-1.04169903" z3="7.44148661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.74821271" y3="-0.21127949" z3="6.77933801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21680779" y3="-1.92048025" z3="6.78897688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05494252" y3="-1.35237284" z3="8.44534175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31836461" y3="-2.10586067" z3="9.16365236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27430417" y3="-0.44400523" z3="9.04021798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.35145299" y3="-1.8711946" z3="7.81689331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.13984572" y3="-2.81569307" z3="7.28105022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05603223" y3="-2.13138312" z3="8.62750084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02885002" y3="-0.888368" z3="6.86300395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.99647148" y3="-1.28294285" z3="6.50810386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40872583" y3="-0.6873767" z3="5.97217382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.22297238" y3="0.07891827" z3="7.36144308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07103446" y3="-2.49490885" z3="6.53177792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.48731609" y3="-2.47220903" z3="7.56359964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.45982953" y3="-0.31740008" z3="7.11900824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.44979008" y3="0.71802804" z3="6.75866279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.90134883" y3="2.32989582" z3="7.92077888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.77104684" y3="1.82620828" z3="6.9467011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79924554" y3="3.41455981" z3="7.74585716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.93579396" y3="2.1402798" z3="8.26027727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88181664" y3="1.84725712" z3="8.95139976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.86096972" y3="2.0069308" z3="8.56241226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95760682" y3="2.4756919" z3="9.85637864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04734853" y3="0.39001608" z3="9.38396993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.98127919" y3="0.29178967" z3="9.97364966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.23362718" y3="0.08197009" z3="10.06055305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.19157838" y3="-0.66361848" z3="8.30483915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05409993" y3="-1.88322321" z3="8.63001625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.94336823" y3="-0.41326166" z3="7.52550571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7685,-.9883,1.3071;-1.8709,-.3815,1.5142;-3.1324,-.7201,.3008;-2.4575,-2.0476,1.2837;-3.8433,-.7508,2.3646;-4.7464,-1.3398,2.117;-4.1529,.3113,2.3448;-3.3829,-1.1115,3.7758;-2.4664,-.537,4.0273;-3.1007,-2.1822,3.8107;-4.4543,-.85,4.8448;-5.3494,-1.4444,4.6155;-4.7298,.2149,4.8404;-3.9503,-1.2479,6.2029;-2.3827,-.6798,8.1171;-2.7174,-1.5241,8.7444;-2.2194,.1738,8.7998;-1.0552,-1.0417,7.4415;-.7482,-.2113,6.7793;-1.2168,-1.9205,6.789;.0549,-1.3524,8.4453;-.3184,-2.1059,9.1637;.2743,-.444,9.0402;1.3515,-1.8712,7.8169;1.1398,-2.8157,7.2811;2.056,-2.1314,8.6275;2.0289,-.8884,6.863;2.9965,-1.2829,6.5081;1.4087,-.6874,5.9722;2.223,.0789,7.3614;-4.071,-2.4949,6.5318;-4.4873,-2.4722,7.5636;-3.4598,-.3174,7.119;-3.4498,.718,6.7587;-5.9013,2.3299,7.9208;-5.771,1.8262,6.9467;-5.7992,3.4146,7.7459;-6.9358,2.1403,8.2603;-4.8818,1.8473,8.9514;-3.861,2.0069,8.5624;-4.9576,2.4757,9.8564;-5.0473,.39,9.384;-5.9813,.2918,9.9736;-4.2336,.082,10.0606;-5.1916,-.6636,8.3048;-5.0541,-1.8832,8.63;-5.9434,-.4133,7.5255;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264634590938</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005570414256 0.001140451094 0.029028390228 0.008421442183</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112937760 -0.003254833 0.000116236 0.000193577 0.000268189 0.000605763 0.000874838 0.001280946 0.001481679 0.001639376 0.001916579 0.002292217 0.002950722 0.003580954 0.004336604 0.004353120 0.004975393 0.006070088 0.007432724 0.007992685 0.010416577 0.011125592 0.014162404 0.015172465 0.016853682 0.019147074 0.021934355 0.024931937 0.025650679 0.027849670 0.030672433 0.032112740 0.033297545 0.038607390 0.040771222 0.041260486 0.042606711 0.046269354 0.046961298 0.047993800 0.050300407 0.051921865 0.052502777 0.052973686 0.054343959 0.057036547 0.057609951 0.058365968 0.063833974 0.065967315 0.067428784 0.071117636 0.073206122 0.075427609 0.076270922 0.078131262 0.079397081 0.080676205 0.082642606 0.084060183 0.093219290 0.095812737 0.103506032 0.107029302 0.108590416 0.111983644 0.112792764 0.113586182 0.117752806 0.120014988 0.124194769 0.131971424 0.133686421 0.136530002 0.139975246 0.143370789 0.149974698 0.158329938 0.160842603 0.163308467 0.165918956 0.172939486 0.176272228 0.181815109 0.195945047 0.204739305 0.208617717 0.216464729 0.223959187 0.236165324 0.238437957 0.284859811 0.301062868 0.316450871 0.335399469 0.375160802 0.400355297 0.428367511 0.488517852 0.523964984 0.535888373 0.579094751 0.604552331 0.626463214 0.636249646 0.704540175 0.753541779 0.757882660 0.764407891 0.769920341 0.776691235 0.778900155 0.783172787 0.786871839 0.798260179 0.799609170 0.804923966 0.825007300 0.828202713 0.834016115 0.837976058 0.859640600 0.861527254 0.874230900 0.887553780 0.893447515 0.902957671 0.905137976 0.910662132 0.920071712 0.932236758 0.940547665 1.039533983 1.070278458 1.293511887</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.785344" y3="-1.00129251" z3="1.29595127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.87778034" y3="-0.40222969" z3="1.49319311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.14879484" y3="-0.73589759" z3="0.28923945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.48514703" y3="-2.06333586" z3="1.27690632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.85154759" y3="-0.75077164" z3="2.3585449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.7632914" y3="-1.32880482" z3="2.11593977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.14984004" y3="0.3145175" z3="2.34005961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38442146" y3="-1.1193148" z3="3.76607524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47117457" y3="-0.55104222" z3="4.01562935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.10870463" y3="-2.18747472" z3="3.80151883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44734856" y3="-0.8423765" z3="4.84078185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36686486" y3="-1.42103227" z3="4.6216233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.70080527" y3="0.23587998" z3="4.83845708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94293963" y3="-1.2413103" z3="6.19781866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38009717" y3="-0.67862464" z3="8.11752751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7165597" y3="-1.5250888" z3="8.74099722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21857011" y3="0.17244871" z3="8.80385515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05069277" y3="-1.03833395" z3="7.44438979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.74149346" y3="-0.20551806" z3="6.78632023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.21077724" y3="-1.91459802" z3="6.78811773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0562071" y3="-1.35324347" z3="8.45048775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31951637" y3="-2.10960823" z3="9.16449197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27373313" y3="-0.44735457" z3="9.04982752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.35472385" y3="-1.8696129" z3="7.82419124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14465146" y3="-2.81144246" z3="7.28306681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05625026" y3="-2.13399195" z3="8.63605236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03603134" y3="-0.88254271" z3="6.87752613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.0046025" y3="-1.27602571" z3="6.5239967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4191427" y3="-0.67665732" z3="5.98559022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.22912026" y3="0.08210267" z3="7.38145898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.06449283" y3="-2.48847853" z3="6.52328844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4839029" y3="-2.46899435" z3="7.55404312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.45487123" y3="-0.31298702" z3="7.11791865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.44529351" y3="0.72428952" z3="6.76259886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.90159693" y3="2.32874963" z3="7.92479977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76963596" y3="1.82823934" z3="6.94967081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80033337" y3="3.41376932" z3="7.75328608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.9361656" y3="2.1372784" z3="8.26211895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88322325" y3="1.84377024" z3="8.95544675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.86190806" y3="2.00544885" z3="8.56865575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9610312" y3="2.46909928" z3="9.86236325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04813908" y3="0.38494316" z3="9.38252969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.98305311" y3="0.28364189" z3="9.97015509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.23547133" y3="0.07509531" z3="10.0595869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.18939815" y3="-0.66468072" z3="8.29926959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05196857" y3="-1.8849485" z3="8.62077369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.9397505" y3="-0.41232167" z3="7.5192104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7853,-1.0013,1.296;-1.8778,-.4022,1.4932;-3.1488,-.7359,.2892;-2.4851,-2.0633,1.2769;-3.8515,-.7508,2.3585;-4.7633,-1.3288,2.1159;-4.1498,.3145,2.3401;-3.3844,-1.1193,3.7661;-2.4712,-.551,4.0156;-3.1087,-2.1875,3.8015;-4.4473,-.8424,4.8408;-5.3669,-1.421,4.6216;-4.7008,.2359,4.8385;-3.9429,-1.2413,6.1978;-2.3801,-.6786,8.1175;-2.7166,-1.5251,8.741;-2.2186,.1724,8.8039;-1.0507,-1.0383,7.4444;-.7415,-.2055,6.7863;-1.2108,-1.9146,6.7881;.0562,-1.3532,8.4505;-.3195,-2.1096,9.1645;.2737,-.4474,9.0498;1.3547,-1.8696,7.8242;1.1447,-2.8114,7.2831;2.0563,-2.134,8.6361;2.036,-.8825,6.8775;3.0046,-1.276,6.524;1.4191,-.6767,5.9856;2.2291,.0821,7.3815;-4.0645,-2.4885,6.5233;-4.4839,-2.469,7.554;-3.4549,-.313,7.1179;-3.4453,.7243,6.7626;-5.9016,2.3287,7.9248;-5.7696,1.8282,6.9497;-5.8003,3.4138,7.7533;-6.9362,2.1373,8.2621;-4.8832,1.8438,8.9554;-3.8619,2.0054,8.5687;-4.961,2.4691,9.8624;-5.0481,.3849,9.3825;-5.9831,.2836,9.9702;-4.2355,.0751,10.0596;-5.1894,-.6647,8.2993;-5.052,-1.8849,8.6208;-5.9398,-.4123,7.5192;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264668388203</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004967055603 0.000912866964 0.035700980652 0.008422884831</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112937871 -0.002130862 0.000116141 0.000194015 0.000268158 0.000607095 0.000876001 0.001281324 0.001481801 0.001643425 0.001917746 0.002295667 0.002952319 0.003581713 0.004342061 0.004418520 0.005060179 0.006069936 0.007433003 0.007993028 0.010417679 0.011125645 0.014175705 0.015228962 0.016871802 0.019150337 0.021934994 0.025009355 0.025650741 0.028208638 0.030676399 0.032112738 0.033297520 0.038610998 0.040774646 0.041276160 0.042605459 0.046576570 0.046976103 0.049419971 0.050315299 0.052132834 0.052575265 0.052974151 0.054342824 0.057035931 0.057619739 0.058381736 0.063869303 0.066055953 0.067428355 0.071127646 0.073205714 0.075428043 0.076271369 0.078135464 0.079397857 0.080688551 0.082647372 0.084544797 0.093271471 0.095813076 0.103594230 0.107037216 0.108660535 0.111981284 0.112794208 0.113588000 0.117753514 0.120125343 0.124196650 0.131976185 0.133731378 0.136540576 0.139983427 0.143370588 0.149974276 0.158341795 0.160855114 0.163311884 0.165969723 0.172938875 0.176285297 0.181818323 0.195960747 0.204739276 0.208620596 0.216802212 0.224166727 0.236153313 0.238474414 0.284861716 0.301070156 0.316454241 0.336146371 0.375159752 0.400356342 0.428382136 0.488994621 0.524183400 0.536266475 0.579635640 0.604736048 0.627438729 0.638918574 0.705938573 0.753979564 0.759891711 0.764858628 0.769929146 0.776773544 0.779208210 0.783173207 0.786914313 0.798261856 0.799640209 0.804965795 0.825009341 0.828230777 0.834017824 0.837976512 0.859641185 0.861574710 0.874231765 0.887718798 0.893465711 0.902971175 0.905148166 0.910662430 0.920085883 0.932235912 0.940594822 1.039596399 1.070372425 1.293521609</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.80117616" y3="-1.01581926" z3="1.28473187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.88115876" y3="-0.43159441" z3="1.47548462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.17168781" y3="-0.74565615" z3="0.28035479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.52084801" y3="-2.08618623" z3="1.26224463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.85824559" y3="-0.74816762" z3="2.35403806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.77337806" y3="-1.31889858" z3="2.1172953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.14674331" y3="0.31872669" z3="2.3327789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39001219" y3="-1.11642293" z3="3.76055402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46216079" y3="-0.56039935" z3="4.00202835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.12891701" y3="-2.19107398" z3="3.79615531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44465705" y3="-0.82770371" z3="4.83897769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.35704214" y3="-1.40241686" z3="4.62011399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.69475805" y3="0.24540667" z3="4.83439825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93717475" y3="-1.23323382" z3="6.19370712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37766681" y3="-0.67732378" z3="8.11809988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71521871" y3="-1.52580195" z3="8.73802767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21785014" y3="0.17155442" z3="8.80742324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.04658549" y3="-1.03488865" z3="7.44714744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.73504396" y3="-0.19959549" z3="6.7933553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.20502807" y3="-1.90852206" z3="6.78703012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05700782" y3="-1.35430787" z3="8.45554911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32127254" y3="-2.11373891" z3="9.16497134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27260428" y3="-0.45108485" z3="9.05960622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.3577241" y3="-1.86817527" z3="7.83168514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14935255" y3="-2.80720233" z3="7.28506296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05596726" y3="-2.13694252" z3="8.64499101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04326577" y3="-0.87668426" z3="6.89268831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.01288954" y3="-1.26903218" z3="6.54071518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42982431" y3="-0.66568582" z3="5.99954876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23518354" y3="0.08515651" z3="7.40239851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05511128" y3="-2.48275114" z3="6.5135113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.47829124" y3="-2.46722462" z3="7.5443398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.45044944" y3="-0.30843321" z3="7.11772948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.44138393" y3="0.73005325" z3="6.7665441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.90126967" y3="2.32830057" z3="7.92891294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7675504" y3="1.83115244" z3="6.95223872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80014069" y3="3.41396413" z3="7.76115272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.93627221" y3="2.13534714" z3="8.26401018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88429914" y3="1.84019587" z3="8.95947117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.86246336" y3="2.00396042" z3="8.57488655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96397587" y3="2.46218382" z3="9.86852854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04894121" y3="0.37967507" z3="9.38104681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.98499561" y3="0.27559002" z3="9.96629059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.23734571" y3="0.06814963" z3="10.05857999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.18707206" y3="-0.66596445" z3="8.29355217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0490558" y3="-1.8879657" z3="8.61036005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.93606017" y3="-0.41118139" z3="7.51303363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8012,-1.0158,1.2847;-1.8812,-.4316,1.4755;-3.1717,-.7457,.2804;-2.5208,-2.0862,1.2622;-3.8582,-.7482,2.354;-4.7734,-1.3189,2.1173;-4.1467,.3187,2.3328;-3.39,-1.1164,3.7606;-2.4622,-.5604,4.002;-3.1289,-2.1911,3.7962;-4.4447,-.8277,4.839;-5.357,-1.4024,4.6201;-4.6948,.2454,4.8344;-3.9372,-1.2332,6.1937;-2.3777,-.6773,8.1181;-2.7152,-1.5258,8.738;-2.2179,.1716,8.8074;-1.0466,-1.0349,7.4471;-.735,-.1996,6.7934;-1.205,-1.9085,6.787;.057,-1.3543,8.4555;-.3213,-2.1137,9.165;.2726,-.4511,9.0596;1.3577,-1.8682,7.8317;1.1494,-2.8072,7.2851;2.056,-2.1369,8.645;2.0433,-.8767,6.8927;3.0129,-1.269,6.5407;1.4298,-.6657,5.9995;2.2352,.0852,7.4024;-4.0551,-2.4828,6.5135;-4.4783,-2.4672,7.5443;-3.4504,-.3084,7.1177;-3.4414,.7301,6.7665;-5.9013,2.3283,7.9289;-5.7676,1.8312,6.9522;-5.8001,3.414,7.7612;-6.9363,2.1353,8.264;-4.8843,1.8402,8.9595;-3.8625,2.004,8.5749;-4.964,2.4622,9.8685;-5.0489,.3797,9.381;-5.985,.2756,9.9663;-4.2373,.0681,10.0586;-5.1871,-.666,8.2936;-5.0491,-1.888,8.6104;-5.9361,-.4112,7.513;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264685835062</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004161501783 0.000800142129 0.027233974759 0.008422293000</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112937670 -0.002242548 0.000116610 0.000195021 0.000268227 0.000610174 0.000877365 0.001282864 0.001481925 0.001646369 0.001921415 0.002308900 0.002957867 0.003596718 0.004341972 0.004478106 0.005164641 0.006071627 0.007432748 0.007992816 0.010419902 0.011125532 0.014187836 0.015283514 0.016904318 0.019148481 0.021935218 0.025025388 0.025650970 0.029662019 0.030687244 0.032113008 0.033297650 0.038619480 0.040899036 0.041278352 0.042606280 0.046623387 0.046980406 0.049903702 0.050351205 0.052362428 0.052765238 0.052975503 0.054342121 0.057034724 0.057624398 0.058387351 0.063890470 0.066118252 0.067427799 0.071139927 0.073223438 0.075429965 0.076271795 0.078137254 0.079395023 0.080697333 0.082648778 0.084862929 0.093313499 0.095813076 0.103609373 0.107036537 0.108676386 0.112048755 0.112799933 0.113591108 0.117754341 0.120135988 0.124196604 0.132031704 0.133730883 0.136564528 0.139995783 0.143370856 0.149975942 0.158349713 0.160865716 0.163322244 0.166002061 0.172938445 0.176289688 0.181835332 0.195977993 0.204739160 0.208629204 0.217044453 0.224275390 0.236143499 0.238666418 0.284887099 0.301074098 0.316476404 0.336960160 0.375205917 0.400359243 0.428420464 0.488985817 0.524181718 0.536259689 0.581331390 0.604879524 0.627919962 0.640728032 0.706785594 0.754072670 0.760623244 0.765143880 0.769932958 0.776798285 0.779334079 0.783172753 0.786914143 0.798261724 0.799655149 0.804977488 0.825009288 0.828289789 0.834149233 0.837977467 0.859643100 0.861652587 0.874231782 0.887836696 0.893462958 0.902970478 0.905154242 0.910662883 0.920093065 0.932235065 0.940640152 1.039643196 1.070448968 1.293539204</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.81779998" y3="-1.03359282" z3="1.27282259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.9025307" y3="-0.45205538" z3="1.45985995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.18648752" y3="-0.76355705" z3="0.26929418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.53816536" y3="-2.09808116" z3="1.25715314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86556746" y3="-0.75191213" z3="2.34612401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.80061203" y3="-1.30624787" z3="2.11911465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.13364333" y3="0.32447616" z3="2.32689411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39236325" y3="-1.12208803" z3="3.75111468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46317413" y3="-0.57218703" z3="3.98698114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13975335" y3="-2.19618678" z3="3.79000511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43784736" y3="-0.81859582" z3="4.83543772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.369015" y3="-1.37925254" z3="4.62506455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.67115112" y3="0.26216386" z3="4.8320384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93011293" y3="-1.22659711" z3="6.18869043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37511724" y3="-0.67638907" z3="8.11858167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71422897" y3="-1.52695556" z3="8.73493235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21714834" y3="0.17027641" z3="8.81108629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.04228999" y3="-1.03167009" z3="7.44996302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.72861882" y3="-0.19388696" z3="6.80039282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1991572" y3="-1.90266012" z3="6.78599034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05805696" y3="-1.35546773" z3="8.46046852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32252473" y3="-2.11807432" z3="9.16521193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27153965" y3="-0.4549354" z3="9.06928144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.36081555" y3="-1.86642811" z3="7.83864744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.15415857" y3="-2.80255543" z3="7.28641488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05602222" y3="-2.13958857" z3="8.65303135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04997513" y3="-0.87022346" z3="6.9073952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.0206529" y3="-1.26104919" z3="6.55673385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.43979262" y3="-0.6542051" z3="6.01326224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24045449" y3="0.08879664" z3="7.42293361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04862885" y3="-2.47660846" z3="6.50446472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.47453545" y3="-2.46509201" z3="7.53435451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.44567291" y3="-0.30450894" z3="7.11688824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.43721628" y3="0.73560163" z3="6.77024683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.90046274" y3="2.32790364" z3="7.93286374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7638994" y3="1.8351226" z3="6.95407009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80018881" y3="3.41465544" z3="7.77026721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.93617383" y3="2.1320301" z3="8.2649181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88511839" y3="1.83653558" z3="8.96349262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.86264448" y3="2.00230186" z3="8.5813971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96684699" y3="2.4549817" z3="9.87482212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0496821" y3="0.37434104" z3="9.37912967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.98696213" y3="0.2673214" z3="9.96197483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.23942077" y3="0.06072972" z3="10.057326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.18469112" y3="-0.66725865" z3="8.28738695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04730363" y3="-1.88991915" z3="8.60063902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.93219544" y3="-0.41007051" z3="7.50618852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 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 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8178,-1.0336,1.2728;-1.9025,-.4521,1.4599;-3.1865,-.7636,.2693;-2.5382,-2.0981,1.2572;-3.8656,-.7519,2.3461;-4.8006,-1.3062,2.1191;-4.1336,.3245,2.3269;-3.3924,-1.1221,3.7511;-2.4632,-.5722,3.987;-3.1398,-2.1962,3.79;-4.4378,-.8186,4.8354;-5.369,-1.3793,4.6251;-4.6712,.2622,4.832;-3.9301,-1.2266,6.1887;-2.3751,-.6764,8.1186;-2.7142,-1.527,8.7349;-2.2171,.1703,8.8111;-1.0423,-1.0317,7.45;-.7286,-.1939,6.8004;-1.1992,-1.9027,6.786;.0581,-1.3555,8.4605;-.3225,-2.1181,9.1652;.2715,-.4549,9.0693;1.3608,-1.8664,7.8386;1.1542,-2.8026,7.2864;2.056,-2.1396,8.653;2.05,-.8702,6.9074;3.0207,-1.261,6.5567;1.4398,-.6542,6.0133;2.2405,.0888,7.4229;-4.0486,-2.4766,6.5045;-4.4745,-2.4651,7.5344;-3.4457,-.3045,7.1169;-3.4372,.7356,6.7702;-5.9005,2.3279,7.9329;-5.7639,1.8351,6.9541;-5.8002,3.4147,7.7703;-6.9362,2.132,8.2649;-4.8851,1.8365,8.9635;-3.8626,2.0023,8.5814;-4.9668,2.455,9.8748;-5.0497,.3743,9.3791;-5.987,.2673,9.962;-4.2394,.0607,10.0573;-5.1847,-.6673,8.2874;-5.0473,-1.8899,8.6006;-5.9322,-.4101,7.5062;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264664045059</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008076333984 0.001196691923 0.039022379275 0.008421677728</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112936971 -0.004690985 0.000117331 0.000195067 0.000268334 0.000610394 0.000877600 0.001284181 0.001481812 0.001647626 0.001933770 0.002320355 0.002961058 0.003665706 0.004354812 0.004541429 0.005153893 0.006071232 0.007432663 0.007993361 0.010420178 0.011127027 0.014187302 0.015288150 0.016922847 0.019151647 0.021935156 0.025024432 0.025651540 0.030668963 0.032110817 0.033291801 0.033498963 0.038626327 0.041277813 0.042371717 0.042636907 0.046643614 0.046982392 0.049963270 0.050356224 0.052514243 0.052972704 0.053401954 0.054341110 0.057033560 0.057632165 0.058396874 0.063946695 0.066179172 0.067427824 0.071156778 0.073288467 0.075431016 0.076271201 0.078136985 0.079395233 0.080699322 0.082649149 0.085029602 0.093345803 0.095813953 0.103619363 0.107047363 0.108675183 0.112300243 0.112816038 0.113596748 0.117754716 0.120139564 0.124209411 0.132141325 0.133729803 0.136593697 0.140005451 0.143371054 0.149982371 0.158357238 0.160933521 0.163339631 0.166020113 0.172937960 0.176304855 0.181835575 0.195989136 0.204744880 0.208641048 0.217191586 0.224508479 0.236133216 0.238663783 0.284898494 0.301077015 0.316508486 0.337692286 0.375329486 0.400375853 0.428608901 0.489348781 0.524277477 0.536552928 0.586185995 0.605135962 0.628398119 0.642804918 0.707775166 0.754073228 0.760637793 0.765153354 0.769933052 0.776797827 0.779333413 0.783192988 0.786985232 0.798262220 0.799656449 0.804977999 0.825015739 0.828918535 0.834764067 0.837984288 0.859643967 0.861728632 0.874231816 0.887879579 0.893474482 0.902974051 0.905158207 0.910662617 0.920101362 0.932235417 0.940686282 1.039706061 1.070514258 1.293547043</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.83432049" y3="-1.04095986" z3="1.26555327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.89397944" y3="-0.47516094" z3="1.43845763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.20753664" y3="-0.77469849" z3="0.26189661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.57718774" y3="-2.11941289" z3="1.24966337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.8743176" y3="-0.74730362" z3="2.34269909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.79512317" y3="-1.30224759" z3="2.11507232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.14525132" y3="0.31966145" z3="2.3178106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39864177" y3="-1.12242707" z3="3.74516768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45541944" y3="-0.58670945" z3="3.97493329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.16170145" y3="-2.20329615" z3="3.78124471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43516067" y3="-0.8045097" z3="4.8338053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3672067" y3="-1.3565441" z3="4.62645237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.65678399" y3="0.27696724" z3="4.82939737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.92502824" y3="-1.21868244" z3="6.18469863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37280071" y3="-0.67579712" z3="8.11928042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7132249" y3="-1.52860732" z3="8.73179181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21636736" y3="0.16840942" z3="8.81515381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0382336" y3="-1.02863748" z3="7.4527735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.722451" y3="-0.18829562" z3="6.80752451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.19339521" y3="-1.89693423" z3="6.78489393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05910642" y3="-1.35673326" z3="8.46520662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32350515" y3="-2.1225716" z3="9.1653205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27052124" y3="-0.45891042" z3="9.07874118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.36396783" y3="-1.86460787" z3="7.84523808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.15915199" y3="-2.79781696" z3="7.28740407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05629169" y3="-2.1421134" z3="8.66062318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0565428" y3="-0.86361293" z3="6.92166215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.02835556" y3="-1.25280196" z3="6.57227665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.44951473" y3="-0.64264979" z3="6.02658115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2454671" y3="0.09259045" z3="7.44297409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04220886" y3="-2.47040865" z3="6.49508513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.47130465" y3="-2.46259962" z3="7.52474038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.44113452" y3="-0.30027095" z3="7.11664821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.43250158" y3="0.74109786" z3="6.77412429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89938951" y3="2.32755853" z3="7.93689083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76082856" y3="1.83845672" z3="6.95685105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79953939" y3="3.41470594" z3="7.77830874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.93542424" y3="2.1300313" z3="8.26619392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88581361" y3="1.83301866" z3="8.9677473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.86265206" y3="2.00056445" z3="8.5883233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96963935" y3="2.44811767" z3="9.88110776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05057923" y3="0.36929343" z3="9.37777782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.98898507" y3="0.25971584" z3="9.9582469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.24153732" y3="0.0534614" z3="10.05638455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.18292616" y3="-0.66814923" z3="8.28191901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04557376" y3="-1.89230051" z3="8.59075822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.92872896" y3="-0.40854183" z3="7.4999465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.8343,-1.041,1.2656;-1.894,-.4752,1.4385;-3.2075,-.7747,.2619;-2.5772,-2.1194,1.2497;-3.8743,-.7473,2.3427;-4.7951,-1.3022,2.1151;-4.1453,.3197,2.3178;-3.3986,-1.1224,3.7452;-2.4554,-.5867,3.9749;-3.1617,-2.2033,3.7812;-4.4352,-.8045,4.8338;-5.3672,-1.3565,4.6265;-4.6568,.277,4.8294;-3.925,-1.2187,6.1847;-2.3728,-.6758,8.1193;-2.7132,-1.5286,8.7318;-2.2164,.1684,8.8152;-1.0382,-1.0286,7.4528;-.7225,-.1883,6.8075;-1.1934,-1.8969,6.7849;.0591,-1.3567,8.4652;-.3235,-2.1226,9.1653;.2705,-.4589,9.0787;1.364,-1.8646,7.8452;1.1592,-2.7978,7.2874;2.0563,-2.1421,8.6606;2.0565,-.8636,6.9217;3.0284,-1.2528,6.5723;1.4495,-.6426,6.0266;2.2455,.0926,7.443;-4.0422,-2.4704,6.4951;-4.4713,-2.4626,7.5247;-3.4411,-.3003,7.1166;-3.4325,.7411,6.7741;-5.8994,2.3276,7.9369;-5.7608,1.8385,6.9569;-5.7995,3.4147,7.7783;-6.9354,2.13,8.2662;-4.8858,1.833,8.9677;-3.8627,2.0006,8.5883;-4.9696,2.4481,9.8811;-5.0506,.3693,9.3778;-5.989,.2597,9.9582;-4.2415,.0535,10.0564;-5.1829,-.6681,8.2819;-5.0456,-1.8923,8.5908;-5.9287,-.4085,7.4999;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264627357709</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010774052049 0.001638030481 0.032213863342 0.008421154256</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112936176 -0.006114277 0.000117957 0.000195098 0.000268317 0.000610433 0.000877615 0.001284127 0.001482180 0.001647845 0.001938832 0.002319976 0.002961171 0.003685670 0.004378405 0.004553344 0.005282602 0.006073511 0.007432523 0.007994515 0.010423256 0.011129720 0.014194645 0.015298131 0.016921583 0.019161468 0.021935116 0.025045944 0.025651756 0.030673105 0.032112013 0.033297329 0.035975119 0.038625506 0.041279172 0.042603257 0.046546538 0.046963905 0.047248463 0.049962115 0.050359285 0.052585246 0.052974035 0.054335410 0.055032767 0.057034066 0.057665744 0.058443735 0.063999744 0.066322475 0.067432990 0.071184841 0.073321306 0.075430562 0.076277867 0.078138503 0.079416035 0.080699072 0.082649181 0.085097216 0.093377446 0.095819576 0.103782065 0.107101766 0.108714361 0.112694635 0.112987514 0.113611287 0.117754982 0.120209720 0.124231920 0.132276041 0.133730333 0.136616089 0.140013540 0.143370900 0.150009065 0.158356294 0.161110161 0.163368533 0.166019027 0.172944894 0.176489501 0.181981188 0.195989737 0.204761672 0.208639380 0.217191663 0.224581642 0.236161665 0.238656787 0.284918248 0.301113124 0.316579786 0.337929328 0.375482216 0.400386432 0.428876469 0.490257021 0.524556052 0.537563402 0.596699888 0.606246692 0.629025239 0.646266085 0.709270827 0.754140928 0.761028227 0.765326928 0.769935789 0.776810624 0.779414305 0.783206383 0.787012179 0.798261965 0.799664268 0.805008153 0.825024095 0.830226662 0.836263117 0.838003178 0.859645283 0.861840111 0.874234526 0.887919492 0.893576685 0.902975723 0.905158616 0.910662166 0.920101236 0.932234603 0.940699706 1.039724490 1.070526514 1.293550249</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.84723719" y3="-1.06260412" z3="1.25134847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.9169073" y3="-0.50218098" z3="1.4268328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.22571028" y3="-0.78610373" z3="0.25177605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.59480584" y3="-2.1353681" z3="1.2355043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.87803708" y3="-0.75279888" z3="2.33494026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.82733703" y3="-1.29123113" z3="2.12085787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.12664822" y3="0.32936364" z3="2.3116348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40054567" y3="-1.12443361" z3="3.73763063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4578875" y3="-0.59455212" z3="3.96230397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17215937" y3="-2.20360137" z3="3.77964735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42858672" y3="-0.79441809" z3="4.82962371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36798376" y3="-1.33709063" z3="4.62751513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.64130508" y3="0.28806382" z3="4.82417617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.91887458" y3="-1.21159291" z3="6.17963786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37081554" y3="-0.67548348" z3="8.1196192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7124899" y3="-1.53062554" z3="8.72813836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21623027" y3="0.16609982" z3="8.81909043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.03439442" y3="-1.02564064" z3="7.45537767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.7166688" y3="-0.18263682" z3="6.81459746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18768539" y3="-1.89115275" z3="6.78347838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05988105" y3="-1.35814599" z3="8.46977551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32476237" y3="-2.12741914" z3="9.16504045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26902155" y3="-0.4631798" z3="9.08827374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.36703787" y3="-1.86265478" z3="7.8517902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.16430011" y3="-2.79281792" z3="7.28812762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05636333" y3="-2.14461716" z3="8.66823123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06311564" y3="-0.85663043" z3="6.93627189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.03614537" y3="-1.24403759" z3="6.5882304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.45935855" y3="-0.63053115" z3="6.0402337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25034822" y3="0.09660932" z3="7.46360699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.03578862" y3="-2.46430148" z3="6.48551904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46794797" y3="-2.46021398" z3="7.5146611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.43702532" y3="-0.29633226" z3="7.11597372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.42790212" y3="0.74637597" z3="6.777624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89812792" y3="2.32752449" z3="7.94116294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.75800689" y3="1.84147806" z3="6.95995552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79779045" y3="3.41500795" z3="7.78598333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.934694" y3="2.12936603" z3="8.26798271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88648963" y3="1.82954388" z3="8.97225691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.86261964" y3="1.99877767" z3="8.59553546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97238067" y3="2.44126007" z3="9.8876752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05157776" y3="0.36421435" z3="9.37646633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.99117478" y3="0.25216323" z3="9.95453132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2438632" y3="0.04617537" z3="10.05561962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.18108894" y3="-0.66903932" z3="8.27628324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04399578" y3="-1.89444899" z3="8.58081898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.92550973" y3="-0.40680152" z3="7.49398981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.8472,-1.0626,1.2513;-1.9169,-.5022,1.4268;-3.2257,-.7861,.2518;-2.5948,-2.1354,1.2355;-3.878,-.7528,2.3349;-4.8273,-1.2912,2.1209;-4.1266,.3294,2.3116;-3.4005,-1.1244,3.7376;-2.4579,-.5946,3.9623;-3.1722,-2.2036,3.7796;-4.4286,-.7944,4.8296;-5.368,-1.3371,4.6275;-4.6413,.2881,4.8242;-3.9189,-1.2116,6.1796;-2.3708,-.6755,8.1196;-2.7125,-1.5306,8.7281;-2.2162,.1661,8.8191;-1.0344,-1.0256,7.4554;-.7167,-.1826,6.8146;-1.1877,-1.8912,6.7835;.0599,-1.3581,8.4698;-.3248,-2.1274,9.165;.269,-.4632,9.0883;1.367,-1.8627,7.8518;1.1643,-2.7928,7.2881;2.0564,-2.1446,8.6682;2.0631,-.8566,6.9363;3.0361,-1.244,6.5882;1.4594,-.6305,6.0402;2.2503,.0966,7.4636;-4.0358,-2.4643,6.4855;-4.4679,-2.4602,7.5147;-3.437,-.2963,7.116;-3.4279,.7464,6.7776;-5.8981,2.3275,7.9412;-5.758,1.8415,6.96;-5.7978,3.415,7.786;-6.9347,2.1294,8.268;-4.8865,1.8295,8.9723;-3.8626,1.9988,8.5955;-4.9724,2.4413,9.8877;-5.0516,.3642,9.3765;-5.9912,.2522,9.9545;-4.2439,.0462,10.0556;-5.1811,-.669,8.2763;-5.044,-1.8944,8.5808;-5.9255,-.4068,7.494;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264679449270</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006825572164 0.001319590963 0.032144076608 0.008420864268</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112935404 -0.003540650 0.000117772 0.000195310 0.000268363 0.000611157 0.000877838 0.001284156 0.001482351 0.001648119 0.001949733 0.002321003 0.002962086 0.003692651 0.004394139 0.004553327 0.005498931 0.006077195 0.007434599 0.007994305 0.010430614 0.011131441 0.014213227 0.015354632 0.016925145 0.019169442 0.021935230 0.025079143 0.025652602 0.030674220 0.032112219 0.033297415 0.036308196 0.038626795 0.041280745 0.042605471 0.046627617 0.046980467 0.049475870 0.049972942 0.050417742 0.052624008 0.052974264 0.054334126 0.056587292 0.057067831 0.057780690 0.058668336 0.064064999 0.066515824 0.067448471 0.071203817 0.073318293 0.075434485 0.076302108 0.078141882 0.079449476 0.080700036 0.082649169 0.085118386 0.093409562 0.095829003 0.104059752 0.107171854 0.108783624 0.112755724 0.113333634 0.113654712 0.117754653 0.120285666 0.124235139 0.132289918 0.133738097 0.136615758 0.140012187 0.143370706 0.150010897 0.158356886 0.161139572 0.163372831 0.166018766 0.172957390 0.176797690 0.182500220 0.196026547 0.204776688 0.208661034 0.217221628 0.224601381 0.236232751 0.238950599 0.284920556 0.301137224 0.316606700 0.337923578 0.375563829 0.400386123 0.429006067 0.490888337 0.524723660 0.538359328 0.601928140 0.609750319 0.629491729 0.649897324 0.710810599 0.754298967 0.762103309 0.766149278 0.769946555 0.776831115 0.779708105 0.783225856 0.787010497 0.798261675 0.799704459 0.805063706 0.825027702 0.831313026 0.837902734 0.838556604 0.859645123 0.861916162 0.874235998 0.887940266 0.893711663 0.902982131 0.905159248 0.910662429 0.920100861 0.932235567 0.940699031 1.039737403 1.070527080 1.293548625</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.8663818" y3="-1.07254948" z3="1.24359293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.91901489" y3="-0.52429665" z3="1.40845667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.24165405" y3="-0.79918232" z3="0.24373413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.62694992" y3="-2.15113752" z3="1.22864225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.8885128" y3="-0.75234145" z3="2.33002388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.82889089" y3="-1.28655094" z3="2.11613013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.13280452" y3="0.32452373" z3="2.30394225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40558528" y3="-1.12878582" z3="3.73008813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44855154" y3="-0.61170294" z3="3.94609346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.19168575" y3="-2.21301271" z3="3.77197835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42344779" y3="-0.78173403" z3="4.82767596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37495099" y3="-1.31062949" z3="4.63118514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.61883366" y3="0.3061523" z3="4.82235284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.91269403" y3="-1.20451366" z3="6.17554477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36864658" y3="-0.6754806" z3="8.12039433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71166521" y3="-1.53314135" z3="8.7246024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21601357" y3="0.16338231" z3="8.82349218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.03056643" y3="-1.02272572" z3="7.45807017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.71115015" y3="-0.17692372" z3="6.82186239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.18203276" y3="-1.88531423" z3="6.78201906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06072296" y3="-1.35961931" z3="8.47415707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32574143" y3="-2.1325195" z3="9.16434467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26727804" y3="-0.46759462" z3="9.09774507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.37014471" y3="-1.86029535" z3="7.85798128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.1696821" y3="-2.78730074" z3="7.28834385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05659109" y3="-2.14668515" z3="8.67523533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06923043" y3="-0.8489137" z3="6.95080177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.0434826" y3="-1.23419252" z3="6.60390548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.46862205" y3="-0.61765092" z3="6.05402843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25450885" y3="0.10123842" z3="7.48435913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.02986676" y3="-2.45834844" z3="6.47643928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46510366" y3="-2.45803333" z3="7.50483325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.43244531" y3="-0.2926816" z3="7.11582539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.42303783" y3="0.75119501" z3="6.78129854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89650826" y3="2.32784738" z3="7.94549257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.75264486" y3="1.84659408" z3="6.9618599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79685116" y3="3.41665325" z3="7.79616556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.93415588" y3="2.12651947" z3="8.26848424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88715928" y3="1.82617279" z3="8.97706644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.86243251" y3="1.99746669" z3="8.60344896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97557288" y3="2.43408445" z3="9.89486966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05251288" y3="0.35912432" z3="9.37492054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.99345926" y3="0.24425897" z3="9.95034198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.24629416" y3="0.03867722" z3="10.05473243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17913417" y3="-0.66982717" z3="8.27042558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04297459" y3="-1.89610325" z3="8.57104725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.92181938" y3="-0.40476488" z3="7.48731678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.8664,-1.0725,1.2436;-1.919,-.5243,1.4085;-3.2417,-.7992,.2437;-2.6269,-2.1511,1.2286;-3.8885,-.7523,2.33;-4.8289,-1.2866,2.1161;-4.1328,.3245,2.3039;-3.4056,-1.1288,3.7301;-2.4486,-.6117,3.9461;-3.1917,-2.213,3.772;-4.4234,-.7817,4.8277;-5.375,-1.3106,4.6312;-4.6188,.3062,4.8224;-3.9127,-1.2045,6.1755;-2.3686,-.6755,8.1204;-2.7117,-1.5331,8.7246;-2.216,.1634,8.8235;-1.0306,-1.0227,7.4581;-.7112,-.1769,6.8219;-1.182,-1.8853,6.782;.0607,-1.3596,8.4742;-.3257,-2.1325,9.1643;.2673,-.4676,9.0977;1.3701,-1.8603,7.858;1.1697,-2.7873,7.2883;2.0566,-2.1467,8.6752;2.0692,-.8489,6.9508;3.0435,-1.2342,6.6039;1.4686,-.6177,6.054;2.2545,.1012,7.4844;-4.0299,-2.4583,6.4764;-4.4651,-2.458,7.5048;-3.4324,-.2927,7.1158;-3.423,.7512,6.7813;-5.8965,2.3278,7.9455;-5.7526,1.8466,6.9619;-5.7969,3.4167,7.7962;-6.9342,2.1265,8.2685;-4.8872,1.8262,8.9771;-3.8624,1.9975,8.6034;-4.9756,2.4341,9.8949;-5.0525,.3591,9.3749;-5.9935,.2443,9.9503;-4.2463,.0387,10.0547;-5.1791,-.6698,8.2704;-5.043,-1.8961,8.571;-5.9218,-.4048,7.4873;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264726643459</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004040898520 0.000813994124 0.029753811831 0.008420536302</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112934611 -0.001777753 0.000120981 0.000195380 0.000268286 0.000613165 0.000878162 0.001284571 0.001485175 0.001648662 0.001973560 0.002321349 0.002962102 0.003709763 0.004403474 0.004553356 0.005858918 0.006079873 0.007438428 0.007995988 0.010440259 0.011136623 0.014235702 0.015429426 0.016924507 0.019191993 0.021935424 0.025132698 0.025655203 0.030675092 0.032112325 0.033297472 0.036345799 0.038632049 0.041282489 0.042610799 0.046632179 0.046981056 0.049796979 0.050024431 0.050548259 0.052643821 0.052974301 0.054335149 0.056863406 0.057144578 0.057872764 0.058970234 0.064052465 0.066674713 0.067464521 0.071207674 0.073422541 0.075444219 0.076334716 0.078143216 0.079507443 0.080700505 0.082650012 0.085131417 0.093440335 0.095838470 0.104287630 0.107223336 0.108850994 0.112763844 0.113413983 0.113679023 0.117755280 0.120301457 0.124256714 0.132333332 0.133793904 0.136633817 0.140022102 0.143372312 0.150012359 0.158356177 0.161139633 0.163373021 0.166023193 0.172964478 0.177015431 0.183183567 0.196105870 0.204778741 0.208716849 0.217362605 0.224652181 0.236234612 0.239085248 0.284930278 0.301203838 0.316636668 0.338051625 0.375575809 0.400398780 0.429014536 0.491017396 0.524761385 0.538654965 0.602788380 0.612031090 0.629603437 0.650999317 0.711355570 0.754409747 0.762785798 0.767333764 0.769964199 0.776839049 0.780042821 0.783633407 0.787162141 0.798264641 0.799755973 0.805107307 0.825027612 0.831666871 0.837952757 0.839194111 0.859646191 0.861945364 0.874237655 0.887999687 0.893935153 0.903084725 0.905163423 0.910664787 0.920113347 0.932247554 0.940733788 1.039754439 1.070582949 1.293549608</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.88140741" y3="-1.09011077" z3="1.23114924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.9307029" y3="-0.55069237" z3="1.38951142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.26245415" y3="-0.81502809" z3="0.23243983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.65670373" y3="-2.17241515" z3="1.21971111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89376321" y3="-0.75225085" z3="2.32399861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.85096689" y3="-1.2735501" z3="2.12118136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.1233834" y3="0.33017864" z3="2.2964635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40826443" y3="-1.12812799" z3="3.72290533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45423456" y3="-0.61635" z3="3.93549926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.20160756" y3="-2.21173915" z3="3.76801186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41782332" y3="-0.77308728" z3="4.82285615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36740179" y3="-1.29691884" z3="4.63015217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.60801977" y3="0.31239492" z3="4.81527769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.90680767" y3="-1.19805721" z3="6.17002303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36694172" y3="-0.67560668" z3="8.12026739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71132307" y3="-1.53579388" z3="8.72008764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21645503" y3="0.16037786" z3="8.82730264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02662076" y3="-1.01972671" z3="7.46064676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.70485205" y3="-0.17080799" z3="6.82962518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17597171" y3="-1.87900546" z3="6.77988266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06121711" y3="-1.36181205" z3="8.47892509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3273958" y3="-2.13893192" z3="9.16328608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26508763" y3="-0.47325616" z3="9.10843743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.37327146" y3="-1.85816893" z3="7.86477548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.1752354" y3="-2.78144112" z3="7.28812185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05643143" y3="-2.14991677" z3="8.68305079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07608075" y3="-0.84053931" z3="6.96721176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.05178495" y3="-1.22341655" z3="6.62166234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.47908032" y3="-0.60312901" z3="6.0694796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25926026" y3="0.10599155" z3="7.50802426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.02330726" y3="-2.45287027" z3="6.46706308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46189857" y3="-2.45553191" z3="7.49459605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.42826401" y3="-0.28917574" z3="7.11421191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.418047" y3="0.75598682" z3="6.78360267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89398311" y3="2.32915278" z3="7.9505133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.75040792" y3="1.85043431" z3="6.96655107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79239916" y3="3.41751582" z3="7.80384637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.93174549" y3="2.12936401" z3="8.27165701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88689093" y3="1.82268552" z3="8.98193417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8614246" y3="1.99513834" z3="8.61123807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97694466" y3="2.42670214" z3="9.90202077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05351727" y3="0.35406358" z3="9.37331291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.99576514" y3="0.23700431" z3="9.94599986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.24895199" y3="0.03059184" z3="10.05366423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17774952" y3="-0.67028509" z3="8.26435109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04199381" y3="-1.89815826" z3="8.56026172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.91854197" y3="-0.40234354" z3="7.48056006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.8814,-1.0901,1.2311;-1.9307,-.5507,1.3895;-3.2625,-.815,.2324;-2.6567,-2.1724,1.2197;-3.8938,-.7523,2.324;-4.851,-1.2736,2.1212;-4.1234,.3302,2.2965;-3.4083,-1.1281,3.7229;-2.4542,-.6163,3.9355;-3.2016,-2.2117,3.768;-4.4178,-.7731,4.8229;-5.3674,-1.2969,4.6302;-4.608,.3124,4.8153;-3.9068,-1.1981,6.17;-2.3669,-.6756,8.1203;-2.7113,-1.5358,8.7201;-2.2165,.1604,8.8273;-1.0266,-1.0197,7.4606;-.7049,-.1708,6.8296;-1.176,-1.879,6.7799;.0612,-1.3618,8.4789;-.3274,-2.1389,9.1633;.2651,-.4733,9.1084;1.3733,-1.8582,7.8648;1.1752,-2.7814,7.2881;2.0564,-2.1499,8.6831;2.0761,-.8405,6.9672;3.0518,-1.2234,6.6217;1.4791,-.6031,6.0695;2.2593,.106,7.508;-4.0233,-2.4529,6.4671;-4.4619,-2.4555,7.4946;-3.4283,-.2892,7.1142;-3.418,.756,6.7836;-5.894,2.3292,7.9505;-5.7504,1.8504,6.9666;-5.7924,3.4175,7.8038;-6.9317,2.1294,8.2717;-4.8869,1.8227,8.9819;-3.8614,1.9951,8.6112;-4.9769,2.4267,9.902;-5.0535,.3541,9.3733;-5.9958,.237,9.946;-4.249,.0306,10.0537;-5.1777,-.6703,8.2644;-5.042,-1.8982,8.5603;-5.9185,-.4023,7.4806;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264735736118</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003592657923 0.000721664929 0.030328636085 0.008420092741</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112934060 -0.002013328 0.000123067 0.000196359 0.000269460 0.000613187 0.000878173 0.001284600 0.001495466 0.001650889 0.002039622 0.002351298 0.002966152 0.003729705 0.004406923 0.004559635 0.006076933 0.006698268 0.007455627 0.008014615 0.010455389 0.011149860 0.014271084 0.015569800 0.016922765 0.019257424 0.021935947 0.025242108 0.025667762 0.030676785 0.032112308 0.033297444 0.036344118 0.038641814 0.041284467 0.042625743 0.046632062 0.046981186 0.049778907 0.050021936 0.050561090 0.052650400 0.052974154 0.054344133 0.056859682 0.057169190 0.057887109 0.059119248 0.064078658 0.066785475 0.067471248 0.071206904 0.073784187 0.075477110 0.076386213 0.078144043 0.079557160 0.080704150 0.082651353 0.085141836 0.093469445 0.095847841 0.104479720 0.107250150 0.108909817 0.112766484 0.113408120 0.113677643 0.117757447 0.120300491 0.124349499 0.132545158 0.133860650 0.136705313 0.140058888 0.143376165 0.150016152 0.158358180 0.161140676 0.163374390 0.166038516 0.172972796 0.177166742 0.183901293 0.196198331 0.204778860 0.208815414 0.217610255 0.224751269 0.236217243 0.239247930 0.284940188 0.301246222 0.316655115 0.338535393 0.375575580 0.400436525 0.429038735 0.491015942 0.524760772 0.538701772 0.602962655 0.612735320 0.629610025 0.651271582 0.711676361 0.754469467 0.763088027 0.768159375 0.769978905 0.776839019 0.780130397 0.784423958 0.788074921 0.798270192 0.799825377 0.805133244 0.825028220 0.831708223 0.837952645 0.839191597 0.859655047 0.861960131 0.874242027 0.888061295 0.893930147 0.903115993 0.905164428 0.910667977 0.920116770 0.932249368 0.940781982 1.039815660 1.070666149 1.293548029</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.89649522" y3="-1.10251633" z3="1.22423502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.94156251" y3="-0.57326151" z3="1.38211109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.27853449" y3="-0.82069498" z3="0.22784555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.67807777" y3="-2.18370388" z3="1.20955019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90132129" y3="-0.75608097" z3="2.31814543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.8591239" y3="-1.26768222" z3="2.11649681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11795331" y3="0.32953848" z3="2.29014759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41420752" y3="-1.13736285" z3="3.71501728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43998437" y3="-0.64200191" z3="3.91832554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.22566051" y3="-2.22740511" z3="3.7595436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41344597" y3="-0.76003162" z3="4.82174307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38145479" y3="-1.2665902" z3="4.63526066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58285949" y3="0.33334433" z3="4.81546569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.90131815" y3="-1.19200968" z3="6.16653017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3650783" y3="-0.67623612" z3="8.12126572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71031474" y3="-1.538678" z3="8.71716988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21657256" y3="0.15736358" z3="8.83136468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02334317" y3="-1.01741732" z3="7.46328163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.70070707" y3="-0.16607674" z3="6.83635193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.17063702" y3="-1.87413387" z3="6.77902287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06205975" y3="-1.36282295" z3="8.48263221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32735879" y3="-2.14347526" z3="9.16217526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26279756" y3="-0.47699055" z3="9.11675999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.37644844" y3="-1.85460312" z3="7.86988357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.18136997" y3="-2.77491437" z3="7.28779823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05734016" y3="-2.14991994" z3="8.68842085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08066347" y3="-0.83162157" z3="6.98016461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.0577135" y3="-1.21167886" z3="6.63537502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4861607" y3="-0.58991883" z3="6.08227279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26110648" y3="0.11201053" z3="7.52663682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.01823728" y3="-2.44805325" z3="6.45851674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45991083" y3="-2.45420489" z3="7.48548508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.42418654" y3="-0.28655122" z3="7.11460221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.41358815" y3="0.75949067" z3="6.78722204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.89171886" y3="2.32957766" z3="7.95420664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.74454245" y3="1.85553149" z3="6.96750045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79023419" y3="3.41936852" z3="7.81338101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.93086903" y3="2.12710221" z3="8.27169886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88689918" y3="1.8191504" z3="8.98587787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.86055295" y3="1.99293379" z3="8.61799891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97887183" y3="2.41974948" z3="9.90804855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05451179" y3="0.34916472" z3="9.37151611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.99817722" y3="0.23020343" z3="9.94152577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.25159941" y3="0.02327751" z3="10.05263424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17612935" y3="-0.67134968" z3="8.25868272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04180738" y3="-1.90001268" z3="8.55111713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.91529667" y3="-0.40046907" z3="7.47434377">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.8965,-1.1025,1.2242;-1.9416,-.5733,1.3821;-3.2785,-.8207,.2278;-2.6781,-2.1837,1.2096;-3.9013,-.7561,2.3181;-4.8591,-1.2677,2.1165;-4.118,.3295,2.2901;-3.4142,-1.1374,3.715;-2.44,-.642,3.9183;-3.2257,-2.2274,3.7595;-4.4134,-.76,4.8217;-5.3815,-1.2666,4.6353;-4.5829,.3333,4.8155;-3.9013,-1.192,6.1665;-2.3651,-.6762,8.1213;-2.7103,-1.5387,8.7172;-2.2166,.1574,8.8314;-1.0233,-1.0174,7.4633;-.7007,-.1661,6.8364;-1.1706,-1.8741,6.779;.0621,-1.3628,8.4826;-.3274,-2.1435,9.1622;.2628,-.477,9.1168;1.3764,-1.8546,7.8699;1.1814,-2.7749,7.2878;2.0573,-2.1499,8.6884;2.0807,-.8316,6.9802;3.0577,-1.2117,6.6354;1.4862,-.5899,6.0823;2.2611,.112,7.5266;-4.0182,-2.4481,6.4585;-4.4599,-2.4542,7.4855;-3.4242,-.2866,7.1146;-3.4136,.7595,6.7872;-5.8917,2.3296,7.9542;-5.7445,1.8555,6.9675;-5.7902,3.4194,7.8134;-6.9309,2.1271,8.2717;-4.8869,1.8192,8.9859;-3.8606,1.9929,8.618;-4.9789,2.4197,9.908;-5.0545,.3492,9.3715;-5.9982,.2302,9.9415;-4.2516,.0233,10.0526;-5.1761,-.6713,8.2587;-5.0418,-1.9,8.5511;-5.9153,-.4005,7.4743;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264719994022</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005882959254 0.000955651897 0.034717731128 0.008422635886</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112933865 -0.002882900 0.000130833 0.000196876 0.000269445 0.000616372 0.000879447 0.001285140 0.001502032 0.001652808 0.002057092 0.002447337 0.002979733 0.003751811 0.004408402 0.004578434 0.006077425 0.007379075 0.007790486 0.008282233 0.010494608 0.011174677 0.014320008 0.015826168 0.016921314 0.019393999 0.021937540 0.025416453 0.025729869 0.030680021 0.032112471 0.033297464 0.036349859 0.038656360 0.041286321 0.042656888 0.046635429 0.046981036 0.049979601 0.050208065 0.050584740 0.052649957 0.052974266 0.054365390 0.056866269 0.057168188 0.057887479 0.059179282 0.064196576 0.066899083 0.067476579 0.071211497 0.074499212 0.075582710 0.076526781 0.078143999 0.079621479 0.080708114 0.082654774 0.085170622 0.093506559 0.095861046 0.104654070 0.107265730 0.108963398 0.112767034 0.113428228 0.113700054 0.117758277 0.120312938 0.124550028 0.132951811 0.134009647 0.136883942 0.140131400 0.143386072 0.150015046 0.158386081 0.161151053 0.163374277 0.166078382 0.172981591 0.177317309 0.184746833 0.196318434 0.204780547 0.208934286 0.218087855 0.225375869 0.236279999 0.239220314 0.284987327 0.301366840 0.316769717 0.339523355 0.375587426 0.400483441 0.429143841 0.491112482 0.524768504 0.538701921 0.603022093 0.612988526 0.629610198 0.651311577 0.711885527 0.754497760 0.763196990 0.768462786 0.769985170 0.776842952 0.780133213 0.784794954 0.790801286 0.798276351 0.799917451 0.805148581 0.825031266 0.831804423 0.837979319 0.840209150 0.859671382 0.862053420 0.874256632 0.888238114 0.893989002 0.903179788 0.905166460 0.910706179 0.920125581 0.932252211 0.940835159 1.039973027 1.070799016 1.293547932</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.91455357" y3="-1.11679406" z3="1.21175163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.94668536" y3="-0.59850103" z3="1.35731725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.29604192" y3="-0.83872511" z3="0.21555944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.71279551" y3="-2.20384016" z3="1.2026505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90801596" y3="-0.75402266" z3="2.31347724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.87529667" y3="-1.25631025" z3="2.12096351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11696237" y3="0.33008193" z3="2.28398243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41679148" y3="-1.13554736" z3="3.70915762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4514435" y3="-0.64410815" z3="3.910823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.2334956" y3="-2.2224635" z3="3.75720625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.40717164" y3="-0.75312668" z3="4.81661857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37086956" y3="-1.25479471" z3="4.63375175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57256758" y3="0.33613324" z3="4.80682502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.89601751" y3="-1.18583998" z3="6.16105226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36351289" y3="-0.67732756" z3="8.12130553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71039288" y3="-1.54252994" z3="8.7125302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21707885" y3="0.15310816" z3="8.83577455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0194522" y3="-1.01509733" z3="7.46608404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.69453448" y3="-0.16050568" z3="6.84438475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.16453437" y3="-1.86852016" z3="6.77706997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06270648" y3="-1.36551671" z3="8.48755981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32856144" y3="-2.1506764" z3="9.16116734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26056628" y3="-0.4831972" z3="9.12771708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.37978268" y3="-1.85234519" z3="7.87660503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.18741712" y3="-2.76889378" z3="7.28741775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05767147" y3="-2.15286652" z3="8.69608814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08715421" y3="-0.82269013" z3="6.99651836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.06580426" y3="-1.19981584" z3="6.65299297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.496048" y3="-0.57500813" z3="6.09763966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26508662" y3="0.11733556" z3="7.5502904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.01358524" y3="-2.44243379" z3="6.44953755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45829921" y3="-2.45170064" z3="7.47517746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41999381" y3="-0.28353285" z3="7.11291125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.40799509" y3="0.76406463" z3="6.78995211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.88765151" y3="2.33118363" z3="7.95847186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.73681869" y3="1.86241568" z3="6.96987788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78674542" y3="3.42179092" z3="7.82388728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92762793" y3="2.12596351" z3="8.27147943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88596416" y3="1.81613594" z3="8.99097834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85841468" y3="1.99128328" z3="8.62689907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98055434" y3="2.41269217" z3="9.91565222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05529335" y3="0.34450382" z3="9.36977272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.00046535" y3="0.22345005" z3="9.93690266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.25433143" y3="0.01505088" z3="10.05153274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17502416" y3="-0.67117771" z3="8.25246611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04240467" y3="-1.90116248" z3="8.54057826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.91177681" y3="-0.39678441" z3="7.46699285">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9146,-1.1168,1.2118;-1.9467,-.5985,1.3573;-3.296,-.8387,.2156;-2.7128,-2.2038,1.2027;-3.908,-.754,2.3135;-4.8753,-1.2563,2.121;-4.117,.3301,2.284;-3.4168,-1.1355,3.7092;-2.4514,-.6441,3.9108;-3.2335,-2.2225,3.7572;-4.4072,-.7531,4.8166;-5.3709,-1.2548,4.6338;-4.5726,.3361,4.8068;-3.896,-1.1858,6.1611;-2.3635,-.6773,8.1213;-2.7104,-1.5425,8.7125;-2.2171,.1531,8.8358;-1.0195,-1.0151,7.4661;-.6945,-.1605,6.8444;-1.1645,-1.8685,6.7771;.0627,-1.3655,8.4876;-.3286,-2.1507,9.1612;.2606,-.4832,9.1277;1.3798,-1.8523,7.8766;1.1874,-2.7689,7.2874;2.0577,-2.1529,8.6961;2.0872,-.8227,6.9965;3.0658,-1.1998,6.653;1.496,-.575,6.0976;2.2651,.1173,7.5503;-4.0136,-2.4424,6.4495;-4.4583,-2.4517,7.4752;-3.42,-.2835,7.1129;-3.408,.7641,6.79;-5.8877,2.3312,7.9585;-5.7368,1.8624,6.9699;-5.7867,3.4218,7.8239;-6.9276,2.126,8.2715;-4.886,1.8161,8.991;-3.8584,1.9913,8.6269;-4.9806,2.4127,9.9157;-5.0553,.3445,9.3698;-6.0005,.2235,9.9369;-4.2543,.0151,10.0515;-5.175,-.6712,8.2525;-5.0424,-1.9012,8.5406;-5.9118,-.3968,7.467;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264733857490</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005338802530 0.000932543748 0.024895134393 0.008421430494</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112933890 -0.002434111 0.000130068 0.000196955 0.000269413 0.000621123 0.000880730 0.001286635 0.001504683 0.001652782 0.002066867 0.002516270 0.002999562 0.003757749 0.004408338 0.004623461 0.006077124 0.007404609 0.007881600 0.008678611 0.010528598 0.011182131 0.014343053 0.016013442 0.016921599 0.019489749 0.021939544 0.025504055 0.025851967 0.030683366 0.032112850 0.033297655 0.036359256 0.038663434 0.041286802 0.042680247 0.046652703 0.046982173 0.049983537 0.050446153 0.051235266 0.052650093 0.052974715 0.054389125 0.056913076 0.057171235 0.057887080 0.059203845 0.064221932 0.066974082 0.067490577 0.071215298 0.074981710 0.075833396 0.076969241 0.078143806 0.079621515 0.080718837 0.082657377 0.085235486 0.093545888 0.095875435 0.104787854 0.107272882 0.108989645 0.112767121 0.113440624 0.113719268 0.117758035 0.120345135 0.124772136 0.133320733 0.134302443 0.137209564 0.140245151 0.143398787 0.150015427 0.158439230 0.161171356 0.163378757 0.166130144 0.172991561 0.177399620 0.185294727 0.196370422 0.204785742 0.208952689 0.218532966 0.225794447 0.236405404 0.239329912 0.285012399 0.301424853 0.316948053 0.340408181 0.375606327 0.400482322 0.429301084 0.491396803 0.524771880 0.538757488 0.603020989 0.612983702 0.629610269 0.651313478 0.712149094 0.754507753 0.763218822 0.768491720 0.769985325 0.776842742 0.780259416 0.784863578 0.793879691 0.798278654 0.800017541 0.805157695 0.825031302 0.832280871 0.838019133 0.842487315 0.859695324 0.862255494 0.874307315 0.888434022 0.894545577 0.903184976 0.905198681 0.910761393 0.920126118 0.932333740 0.940839548 1.040087331 1.070843053 1.293562332</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.92808118" y3="-1.13228714" z3="1.20450156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.9624002" y3="-0.62126736" z3="1.34794001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31451767" y3="-0.85043631" z3="0.20939218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.73626572" y3="-2.2199225" z3="1.19668686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.91469986" y3="-0.75565933" z3="2.30721593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.88774851" y3="-1.2459332" z3="2.11906071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.10546379" y3="0.3360228" z3="2.27541363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42283214" y3="-1.14032327" z3="3.70148147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43803155" y3="-0.66372669" z3="3.89362597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.25551129" y3="-2.23262214" z3="3.74985171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.40304555" y3="-0.7415234" z3="4.81481656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37941558" y3="-1.22989957" z3="4.6370837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55205358" y3="0.3532887" z3="4.80605137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.89066762" y3="-1.18093745" z3="6.15728235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36223274" y3="-0.6786984" z3="8.12139555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70983454" y3="-1.54652444" z3="8.70804621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21831692" y3="0.14891265" z3="8.83944409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01630763" y3="-1.01277336" z3="7.46818748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6902172" y3="-0.1551551" z3="6.85146344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15892222" y3="-1.86299731" z3="6.77476784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06302443" y3="-1.36741901" z3="8.49110344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32922127" y3="-2.1570361" z3="9.15882397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25727691" y3="-0.4885654" z3="9.13705464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38305193" y3="-1.84854342" z3="7.88184651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.19404565" y3="-2.76137093" z3="7.28590205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05825903" y3="-2.1536504" z3="8.70174093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09241216" y3="-0.81217029" z3="7.0113615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.07274085" y3="-1.18587512" z3="6.66882041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50427694" y3="-0.55903561" z3="6.11219448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26732643" y3="0.12424147" z3="7.57211178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00844051" y3="-2.43871045" z3="6.44122396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45663498" y3="-2.45035635" z3="7.46631008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41636017" y3="-0.28161699" z3="7.11245108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.40366088" y3="0.76631456" z3="6.79185158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.88455321" y3="2.33192803" z3="7.96248082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.73646315" y3="1.86323884" z3="6.97520228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.77965275" y3="3.42086978" z3="7.82744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92429103" y3="2.13193015" z3="8.27501042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88504944" y3="1.81212257" z3="8.99457397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85696279" y3="1.98720248" z3="8.63288305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98036724" y3="2.40564796" z3="9.92072561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05634204" y3="0.33947973" z3="9.36804206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.00272768" y3="0.21735711" z3="9.93270042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.25703505" y3="0.00716071" z3="10.05028734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17406719" y3="-0.67236777" z3="8.24698736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04214196" y3="-1.90366464" z3="8.53107923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90936154" y3="-0.3953108" z3="7.46143423">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9281,-1.1323,1.2045;-1.9624,-.6213,1.3479;-3.3145,-.8504,.2094;-2.7363,-2.2199,1.1967;-3.9147,-.7557,2.3072;-4.8877,-1.2459,2.1191;-4.1055,.336,2.2754;-3.4228,-1.1403,3.7015;-2.438,-.6637,3.8936;-3.2555,-2.2326,3.7499;-4.403,-.7415,4.8148;-5.3794,-1.2299,4.6371;-4.5521,.3533,4.8061;-3.8907,-1.1809,6.1573;-2.3622,-.6787,8.1214;-2.7098,-1.5465,8.708;-2.2183,.1489,8.8394;-1.0163,-1.0128,7.4682;-.6902,-.1552,6.8515;-1.1589,-1.863,6.7748;.063,-1.3674,8.4911;-.3292,-2.157,9.1588;.2573,-.4886,9.1371;1.3831,-1.8485,7.8818;1.194,-2.7614,7.2859;2.0583,-2.1537,8.7017;2.0924,-.8122,7.0114;3.0727,-1.1859,6.6688;1.5043,-.559,6.1122;2.2673,.1242,7.5721;-4.0084,-2.4387,6.4412;-4.4566,-2.4504,7.4663;-3.4164,-.2816,7.1125;-3.4037,.7663,6.7919;-5.8846,2.3319,7.9625;-5.7365,1.8632,6.9752;-5.7797,3.4209,7.8274;-6.9243,2.1319,8.275;-4.885,1.8121,8.9946;-3.857,1.9872,8.6329;-4.9804,2.4056,9.9207;-5.0563,.3395,9.368;-6.0027,.2174,9.9327;-4.257,.0072,10.0503;-5.1741,-.6724,8.247;-5.0421,-1.9037,8.5311;-5.9094,-.3953,7.4614;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264749409080</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004684814081 0.000876919684 0.029865329593 0.008419521570</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112933473 -0.001934424 0.000129864 0.000199478 0.000270392 0.000626104 0.000881897 0.001288512 0.001505182 0.001655163 0.002168269 0.002577648 0.003024791 0.003757767 0.004408768 0.004735444 0.006079453 0.007413193 0.007891811 0.008688305 0.010538568 0.011182404 0.014343693 0.016067806 0.016929734 0.019506816 0.021940700 0.025524838 0.025901389 0.030685091 0.032113020 0.033297732 0.036362417 0.038664612 0.041287100 0.042685522 0.046675253 0.046984959 0.049987100 0.050449639 0.051759636 0.052664918 0.052975484 0.054403010 0.056961875 0.057216621 0.057887436 0.059201857 0.064214234 0.066991261 0.067510491 0.071215592 0.075114022 0.075970774 0.077646353 0.078145118 0.079640030 0.080733719 0.082657691 0.085319282 0.093568984 0.095884127 0.104830861 0.107276965 0.108991886 0.112767124 0.113444663 0.113717631 0.117762842 0.120365139 0.124932292 0.133407655 0.134711565 0.137606127 0.140375457 0.143414391 0.150016356 0.158476105 0.161170957 0.163395197 0.166184370 0.172995890 0.177422411 0.185462441 0.196373276 0.204786191 0.208990062 0.218718653 0.225959793 0.236462134 0.239900347 0.285019790 0.301470986 0.317272499 0.340596789 0.375605499 0.400562152 0.429340406 0.491621446 0.524778492 0.538902641 0.603054538 0.613091739 0.629630907 0.651315640 0.712402720 0.754509302 0.763218711 0.768501222 0.769985411 0.776855299 0.780497523 0.784865519 0.796186860 0.798385662 0.800111003 0.805165259 0.825037713 0.832852892 0.838070120 0.844208333 0.859700671 0.862317005 0.874346428 0.888724213 0.895017882 0.903223042 0.905302297 0.910871747 0.920127477 0.932524713 0.940843305 1.040149870 1.070844271 1.293585690</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.94746547" y3="-1.14443415" z3="1.19384292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.96671665" y3="-0.64823879" z3="1.33038459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.33530018" y3="-0.85828582" z3="0.20136676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.76613105" y3="-2.23291177" z3="1.18377421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.92087653" y3="-0.75748972" z3="2.302537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9009698" y3="-1.23817919" z3="2.12070048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.10655571" y3="0.33010599" z3="2.27084794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42510415" y3="-1.14523748" z3="3.69478301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44508433" y3="-0.67598723" z3="3.88476899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.26938268" y3="-2.23820934" z3="3.74579219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.39688448" y3="-0.7321379" z3="4.81099123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37781321" y3="-1.20992824" z3="4.6384084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.53501118" y3="0.36257501" z3="4.80050593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88532711" y3="-1.1747855" z3="6.15226069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36053208" y3="-0.68067261" z3="8.12232415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70951697" y3="-1.55125903" z3="8.70414688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21884559" y3="0.14376652" z3="8.84451583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01267142" y3="-1.01113897" z3="7.47138506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6854924" y3="-0.15061147" z3="6.85947192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15288213" y3="-1.85828016" z3="6.77384779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06389447" y3="-1.36966253" z3="8.49563335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3291416" y3="-2.16352817" z3="9.15761016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25439533" y3="-0.49407049" z3="9.14694722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38668957" y3="-1.84513765" z3="7.88813808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.20129951" y3="-2.75435593" z3="7.28573488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.05934984" y3="-2.15447553" z3="8.7083632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09754067" y3="-0.80228555" z3="7.02710554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.07940868" y3="-1.17252401" z3="6.68537348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51211858" y3="-0.54383448" z3="6.12784654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26929106" y3="0.13049577" z3="7.59471285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00410759" y3="-2.43336341" z3="6.43197332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45551416" y3="-2.448771" z3="7.45584814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41193814" y3="-0.27929089" z3="7.11189981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.39800672" y3="0.77062643" z3="6.79625892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.87944099" y3="2.33372495" z3="7.96540784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72059115" y3="1.87547633" z3="6.97108394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.77806677" y3="3.42720179" z3="7.84381093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92241399" y3="2.12341753" z3="8.26964466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88381696" y3="1.80917381" z3="8.9990405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8540911" y3="1.98609171" z3="8.64152176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98237627" y3="2.39857788" z3="9.92803858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05689526" y3="0.33490754" z3="9.36571356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.00503165" y3="0.21103101" z3="9.9273201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.25974398" y3="-0.00068238" z3="10.04892185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1726295" y3="-0.6723916" z3="8.24043988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04369414" y3="-1.90448502" z3="8.52078324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90540866" y3="-0.39118897" z3="7.45352354">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9475,-1.1444,1.1938;-1.9667,-.6482,1.3304;-3.3353,-.8583,.2014;-2.7661,-2.2329,1.1838;-3.9209,-.7575,2.3025;-4.901,-1.2382,2.1207;-4.1066,.3301,2.2708;-3.4251,-1.1452,3.6948;-2.4451,-.676,3.8848;-3.2694,-2.2382,3.7458;-4.3969,-.7321,4.811;-5.3778,-1.2099,4.6384;-4.535,.3626,4.8005;-3.8853,-1.1748,6.1523;-2.3605,-.6807,8.1223;-2.7095,-1.5513,8.7041;-2.2188,.1438,8.8445;-1.0127,-1.0111,7.4714;-.6855,-.1506,6.8595;-1.1529,-1.8583,6.7738;.0639,-1.3697,8.4956;-.3291,-2.1635,9.1576;.2544,-.4941,9.1469;1.3867,-1.8451,7.8881;1.2013,-2.7544,7.2857;2.0593,-2.1545,8.7084;2.0975,-.8023,7.0271;3.0794,-1.1725,6.6854;1.5121,-.5438,6.1278;2.2693,.1305,7.5947;-4.0041,-2.4334,6.432;-4.4555,-2.4488,7.4558;-3.4119,-.2793,7.1119;-3.398,.7706,6.7963;-5.8794,2.3337,7.9654;-5.7206,1.8755,6.9711;-5.7781,3.4272,7.8438;-6.9224,2.1234,8.2696;-4.8838,1.8092,8.999;-3.8541,1.9861,8.6415;-4.9824,2.3986,9.928;-5.0569,.3349,9.3657;-6.005,.211,9.9273;-4.2597,-.0007,10.0489;-5.1726,-.6724,8.2404;-5.0437,-1.9045,8.5208;-5.9054,-.3912,7.4535;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264751152535</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003421211151 0.000924543108 0.032396519413 0.008421492647</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112932587 -0.002359318 0.000134851 0.000200510 0.000270514 0.000628238 0.000881886 0.001289986 0.001505547 0.001661357 0.002320681 0.002695758 0.003091420 0.003763102 0.004409871 0.004966033 0.006105488 0.007417348 0.007891047 0.008797493 0.010537865 0.011218993 0.014345544 0.016081070 0.016971323 0.019505373 0.021941295 0.025531924 0.025900653 0.030685471 0.032112990 0.033297708 0.036362259 0.038664271 0.041288057 0.042684187 0.046699929 0.046988726 0.050013114 0.050450272 0.051909662 0.052699507 0.052975917 0.054405511 0.056975361 0.057270299 0.057886794 0.059200692 0.064282870 0.066989666 0.067524384 0.071216080 0.075166022 0.076033428 0.078128224 0.078309013 0.079883815 0.080781781 0.082658285 0.085412072 0.093576312 0.095887904 0.104834317 0.107278831 0.108994618 0.112767406 0.113513046 0.113778113 0.117779377 0.120374114 0.125066926 0.133405454 0.135135962 0.138088329 0.140575839 0.143435521 0.150055048 0.158478255 0.161191992 0.163430150 0.166220908 0.172998787 0.177423030 0.185490696 0.196380513 0.204786796 0.209224810 0.218805495 0.225943718 0.236454161 0.240261885 0.285019633 0.301470564 0.317581227 0.340589222 0.375611625 0.400890957 0.429341888 0.491789520 0.524830841 0.539151482 0.603162919 0.613468635 0.629706876 0.651315954 0.712716778 0.754509650 0.763222531 0.768538176 0.769985427 0.776899369 0.780753358 0.784871863 0.797421444 0.799029963 0.800354967 0.805179449 0.825072329 0.833624359 0.838239586 0.844706593 0.859701882 0.862315523 0.874392730 0.889143628 0.895553928 0.903257380 0.905497459 0.910980320 0.920149595 0.932809572 0.940876228 1.040161723 1.070860429 1.293606011</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.96241471" y3="-1.15996735" z3="1.1858917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.9833895" y3="-0.6700064" z3="1.315424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.34836997" y3="-0.87683057" z3="0.19275076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.79852757" y3="-2.2546718" z3="1.18465244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.93017103" y3="-0.75449882" z3="2.29695418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.91412942" y3="-1.22455106" z3="2.1203337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0961647" y3="0.34168596" z3="2.2616609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43265364" y3="-1.14420365" z3="3.68812337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43711236" y3="-0.68728062" z3="3.86947796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.28399631" y3="-2.23610804" z3="3.73848333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.39266422" y3="-0.72460729" z3="4.80821214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37777502" y3="-1.19386757" z3="4.63892339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.52133191" y3="0.37117348" z3="4.79753256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88044314" y3="-1.17099451" z3="6.14831436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35946264" y3="-0.68321593" z3="8.12216164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70952841" y3="-1.55684191" z3="8.69879203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22063035" y3="0.13783638" z3="8.84885551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00917024" y3="-1.00926486" z3="7.47385176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6803394" y3="-0.14513654" z3="6.86751817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.14650475" y3="-1.85293397" z3="6.7712898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06444951" y3="-1.37242344" z3="8.49991078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32965785" y3="-2.17143215" z3="9.15542799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25126176" y3="-0.50066244" z3="9.15771578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.3902752" y3="-1.84143151" z3="7.89389574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.20845431" y3="-2.74661646" z3="7.2840879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0602914" y3="-2.15577658" z3="8.71465791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.10301612" y3="-0.79105034" z3="7.04303751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.08679925" y3="-1.15727859" z3="6.70230371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52069902" y3="-0.52678235" z3="6.14314399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27129971" y3="0.13787228" z3="7.61818467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00061006" y3="-2.43009722" z3="6.42452916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45472266" y3="-2.44715097" z3="7.4472036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40812889" y3="-0.2781722" z3="7.11052429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.3924624" y3="0.77179098" z3="6.79709071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.87497789" y3="2.33471746" z3="7.96870032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72294236" y3="1.87325488" z3="6.98002443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.76847298" y3="3.42359367" z3="7.84206002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.91594609" y3="2.1341083" z3="8.27405868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88186182" y3="1.80547636" z3="9.00218049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85148953" y3="1.98150088" z3="8.64758938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98135243" y3="2.39203223" z3="9.93233671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05781684" y3="0.33036525" z3="9.36365687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.00729759" y3="0.20567276" z3="9.92261033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.26265287" y3="-0.0087414" z3="10.04745419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17202379" y3="-0.67313164" z3="8.23485828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04395307" y3="-1.90658566" z3="8.51135787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90288193" y3="-0.38942972" z3="7.44754682">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9624,-1.16,1.1859;-1.9834,-.67,1.3154;-3.3484,-.8768,.1928;-2.7985,-2.2547,1.1847;-3.9302,-.7545,2.297;-4.9141,-1.2246,2.1203;-4.0962,.3417,2.2617;-3.4327,-1.1442,3.6881;-2.4371,-.6873,3.8695;-3.284,-2.2361,3.7385;-4.3927,-.7246,4.8082;-5.3778,-1.1939,4.6389;-4.5213,.3712,4.7975;-3.8804,-1.171,6.1483;-2.3595,-.6832,8.1222;-2.7095,-1.5568,8.6988;-2.2206,.1378,8.8489;-1.0092,-1.0093,7.4739;-.6803,-.1451,6.8675;-1.1465,-1.8529,6.7713;.0644,-1.3724,8.4999;-.3297,-2.1714,9.1554;.2513,-.5007,9.1577;1.3903,-1.8414,7.8939;1.2085,-2.7466,7.2841;2.0603,-2.1558,8.7147;2.103,-.7911,7.043;3.0868,-1.1573,6.7023;1.5207,-.5268,6.1431;2.2713,.1379,7.6182;-4.0006,-2.4301,6.4245;-4.4547,-2.4472,7.4472;-3.4081,-.2782,7.1105;-3.3925,.7718,6.7971;-5.875,2.3347,7.9687;-5.7229,1.8733,6.98;-5.7685,3.4236,7.8421;-6.9159,2.1341,8.2741;-4.8819,1.8055,9.0022;-3.8515,1.9815,8.6476;-4.9814,2.392,9.9323;-5.0578,.3304,9.3637;-6.0073,.2057,9.9226;-4.2627,-.0087,10.0475;-5.172,-.6731,8.2349;-5.044,-1.9066,8.5114;-5.9029,-.3894,7.4475;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264741309207</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005042453474 0.001106884748 0.026450572743 0.008420739232</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112932299 -0.002959522 0.000134143 0.000200785 0.000270488 0.000628225 0.000881976 0.001289927 0.001508540 0.001662225 0.002322033 0.002718901 0.003112258 0.003789023 0.004411253 0.005026360 0.006143515 0.007416572 0.007893125 0.009343660 0.010539503 0.011319158 0.014352623 0.016085894 0.017066094 0.019544511 0.021941627 0.025536055 0.025912135 0.030685470 0.032113560 0.033298000 0.036367427 0.038664116 0.041291981 0.042684762 0.046712359 0.046990811 0.050045339 0.050453950 0.051892004 0.052726396 0.052975998 0.054404780 0.056968442 0.057286049 0.057889557 0.059200318 0.064408612 0.067022161 0.067526017 0.071219395 0.075213987 0.076076364 0.078134904 0.078776031 0.080332012 0.080991792 0.082663434 0.085513600 0.093577278 0.095888923 0.104836424 0.107280311 0.109015355 0.112767799 0.113581285 0.114078319 0.117809853 0.120374793 0.125214694 0.133447955 0.135647589 0.138707758 0.141034005 0.143495956 0.150231491 0.158480416 0.161314020 0.163466880 0.166262177 0.172999039 0.177426070 0.185489810 0.196413090 0.204806072 0.209685914 0.218815932 0.226043666 0.236434238 0.240723367 0.285023399 0.301475601 0.317976144 0.340790114 0.375672001 0.401410389 0.429364942 0.491863780 0.524936017 0.539416557 0.603283631 0.613889093 0.629834976 0.651318190 0.713093483 0.754509997 0.763223782 0.768566253 0.769986692 0.776953540 0.780881837 0.784970695 0.797787430 0.799693468 0.801744260 0.805233855 0.825136070 0.834703727 0.838978139 0.844710450 0.859701516 0.862416960 0.874437990 0.890174212 0.896095158 0.903387728 0.905878240 0.911193845 0.920159429 0.933070496 0.940902528 1.040167351 1.070875816 1.293608926</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.97956256" y3="-1.17232896" z3="1.17664141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.98915098" y3="-0.6942043" z3="1.29906892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.37375244" y3="-0.88617186" z3="0.1853767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.81844507" y3="-2.26131956" z3="1.17300154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9324707" y3="-0.75769898" z3="2.29282047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92742645" y3="-1.21614318" z3="2.12361952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.09432733" y3="0.33306484" z3="2.25701332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43332035" y3="-1.15036253" z3="3.68198766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44159319" y3="-0.70232491" z3="3.86125602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.30637196" y3="-2.25090199" z3="3.73677199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38754424" y3="-0.71134048" z3="4.80501232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38153495" y3="-1.167417" z3="4.64080902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.50092637" y3="0.38739919" z3="4.79388338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87622629" y3="-1.16472984" z3="6.14329941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35818117" y3="-0.68555767" z3="8.12236483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.708897" y3="-1.56210888" z3="8.69388827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22203137" y3="0.13221646" z3="8.85308589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00598751" y3="-1.00737147" z3="7.47613661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67624342" y3="-0.14007784" z3="6.87514155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.14060208" y3="-1.84749176" z3="6.76899573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06475413" y3="-1.37494705" z3="8.50349711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.33004578" y3="-2.17866576" z3="9.15261203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24748107" y3="-0.50702514" z3="9.16733101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39381273" y3="-1.83754648" z3="7.89950155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.21586994" y3="-2.73858302" z3="7.28256737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06108243" y3="-2.15668199" z3="8.72057288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.108289" y3="-0.77994058" z3="7.05916931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.09397961" y3="-1.14219367" z3="6.71965656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52899292" y3="-0.50997705" z3="6.1591589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27298558" y3="0.1449593" z3="7.64172557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99654561" y3="-2.42536744" z3="6.4140568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45348568" y3="-2.44642037" z3="7.4367833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40470991" y3="-0.27632997" z3="7.11047455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.38810926" y3="0.77541498" z3="6.8014349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.87063307" y3="2.33574607" z3="7.97174467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.71668333" y3="1.8772663" z3="6.97861874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75932347" y3="3.42690033" z3="7.84973315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.91440564" y3="2.13659988" z3="8.27503228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88005269" y3="1.80122121" z3="9.00489742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84898392" y3="1.97685704" z3="8.65195045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97950675" y3="2.38512521" z3="9.93670211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05846185" y3="0.32529828" z3="9.3615235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.00946228" y3="0.20024489" z3="9.91773685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.26524368" y3="-0.01644636" z3="10.04618477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17052079" y3="-0.67449484" z3="8.22913406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04395646" y3="-1.90910225" z3="8.50176575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90000582" y3="-0.38770352" z3="7.44161169">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9796,-1.1723,1.1766;-1.9892,-.6942,1.2991;-3.3738,-.8862,.1854;-2.8184,-2.2613,1.173;-3.9325,-.7577,2.2928;-4.9274,-1.2161,2.1236;-4.0943,.3331,2.257;-3.4333,-1.1504,3.682;-2.4416,-.7023,3.8613;-3.3064,-2.2509,3.7368;-4.3875,-.7113,4.805;-5.3815,-1.1674,4.6408;-4.5009,.3874,4.7939;-3.8762,-1.1647,6.1433;-2.3582,-.6856,8.1224;-2.7089,-1.5621,8.6939;-2.222,.1322,8.8531;-1.006,-1.0074,7.4761;-.6762,-.1401,6.8751;-1.1406,-1.8475,6.769;.0648,-1.3749,8.5035;-.33,-2.1787,9.1526;.2475,-.507,9.1673;1.3938,-1.8375,7.8995;1.2159,-2.7386,7.2826;2.0611,-2.1567,8.7206;2.1083,-.7799,7.0592;3.094,-1.1422,6.7197;1.529,-.51,6.1592;2.273,.145,7.6417;-3.9965,-2.4254,6.4141;-4.4535,-2.4464,7.4368;-3.4047,-.2763,7.1105;-3.3881,.7754,6.8014;-5.8706,2.3357,7.9717;-5.7167,1.8773,6.9786;-5.7593,3.4269,7.8497;-6.9144,2.1366,8.275;-4.8801,1.8012,9.0049;-3.849,1.9769,8.652;-4.9795,2.3851,9.9367;-5.0585,.3253,9.3615;-6.0095,.2002,9.9177;-4.2652,-.0164,10.0462;-5.1705,-.6745,8.2291;-5.044,-1.9091,8.5018;-5.9,-.3877,7.4416;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264730775800</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006129283889 0.001310651502 0.039052016690 0.008421672053</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112931923 -0.004303641 0.000134057 0.000201970 0.000270946 0.000628899 0.000882038 0.001292207 0.001528925 0.001662979 0.002439234 0.002759684 0.003126333 0.003823728 0.004419695 0.005099429 0.006140138 0.007441483 0.007902265 0.009980144 0.010552966 0.011426129 0.014350606 0.016085452 0.017184046 0.019625927 0.021941801 0.025537581 0.025983082 0.030685888 0.032114021 0.033298690 0.036366088 0.038667721 0.041297828 0.042683637 0.046710746 0.046990534 0.050039572 0.050453452 0.051902616 0.052731126 0.052976050 0.054403739 0.056974217 0.057301836 0.057899162 0.059211868 0.064516063 0.067109426 0.067525901 0.071235341 0.075275068 0.076138143 0.078136292 0.079169376 0.080559788 0.081743282 0.082686724 0.085609162 0.093578134 0.095888931 0.104845774 0.107280721 0.109038996 0.112768892 0.113595378 0.114441558 0.117831315 0.120374245 0.125382961 0.133584594 0.136196392 0.139266928 0.142156363 0.143754925 0.150778364 0.158506928 0.161553157 0.163463049 0.166317804 0.172999831 0.177460549 0.185602474 0.196462514 0.204896594 0.209891208 0.218958619 0.226455414 0.236427561 0.240791511 0.285022732 0.301517181 0.318108484 0.341452064 0.375864722 0.401497722 0.429443847 0.491877765 0.524934111 0.539564125 0.603362102 0.614179037 0.629840708 0.651366087 0.713503388 0.754512888 0.763235107 0.768569069 0.769987634 0.776953353 0.780888533 0.785373994 0.798039514 0.799723646 0.803086606 0.805397102 0.825147778 0.835548703 0.841105139 0.845053884 0.859711195 0.862662870 0.874509996 0.891695493 0.898025062 0.903537872 0.906523677 0.911554043 0.920181438 0.933235124 0.940907548 1.040167270 1.070880444 1.293619978</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.99600487" y3="-1.18584662" z3="1.16943465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.00317136" y3="-0.72014749" z3="1.2900701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.38785788" y3="-0.89365705" z3="0.18068942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.85749709" y3="-2.28633167" z3="1.1663632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.94429912" y3="-0.75749011" z3="2.28682717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.93733718" y3="-1.20715871" z3="2.11976227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08634819" y3="0.34256791" z3="2.24899582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4429596" y3="-1.15252986" z3="3.67526914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43587699" y3="-0.71541559" z3="3.845316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.3116717" y3="-2.24175295" z3="3.72945966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38272092" y3="-0.70720187" z3="4.80260311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38004534" y3="-1.15476765" z3="4.64273049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.48807079" y3="0.39056298" z3="4.7896013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87127748" y3="-1.16111631" z3="6.14001584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35702027" y3="-0.68829521" z3="8.12284456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70883916" y3="-1.56788422" z3="8.68915537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22356163" y3="0.1259922" z3="8.85804802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00268133" y3="-1.00583999" z3="7.47890262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6721839" y3="-0.13530133" z3="6.88309552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.13462516" y3="-1.84265832" z3="6.76735916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06548644" y3="-1.37731026" z3="8.50736063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32977614" y3="-2.18554508" z3="9.15038955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24413125" y3="-0.5129075" z3="9.17673557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39741177" y3="-1.83365645" z3="7.90512438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.2234658" y3="-2.73079864" z3="7.28154725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06224583" y3="-2.15710378" z3="8.72630375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11293005" y3="-0.76926284" z3="7.07477619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.10022798" y3="-1.12766499" z3="6.7360711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53628667" y3="-0.49378751" z3="6.17485932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27413103" y3="0.15170686" z3="7.66437808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99425038" y3="-2.42148989" z3="6.40803662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4538645" y3="-2.44458454" z3="7.42869832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40067667" y3="-0.27526309" z3="7.10922259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.38265647" y3="0.77718015" z3="6.8036277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.86451365" y3="2.33789337" z3="7.97382285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70144296" y3="1.88908448" z3="6.97590145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7575331" y3="3.43226028" z3="7.8645518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.91033099" y3="2.1286457" z3="8.26958216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.8778757" y3="1.7984934" z3="9.00852725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84509407" y3="1.9750748" z3="8.65962064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98034771" y3="2.37852514" z3="9.94316796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0588907" y3="0.3212124" z3="9.35902032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01142645" y3="0.19497238" z3="9.91262437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.26785574" y3="-0.0242736" z3="10.04448776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17006992" y3="-0.67445442" z3="8.22330438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04632684" y3="-1.90941049" z3="8.49293883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89681892" y3="-0.38392672" z3="7.4341276">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.996,-1.1858,1.1694;-2.0032,-.7201,1.2901;-3.3879,-.8937,.1807;-2.8575,-2.2863,1.1664;-3.9443,-.7575,2.2868;-4.9373,-1.2072,2.1198;-4.0863,.3426,2.249;-3.443,-1.1525,3.6753;-2.4359,-.7154,3.8453;-3.3117,-2.2418,3.7295;-4.3827,-.7072,4.8026;-5.38,-1.1548,4.6427;-4.4881,.3906,4.7896;-3.8713,-1.1611,6.14;-2.357,-.6883,8.1228;-2.7088,-1.5679,8.6892;-2.2236,.126,8.858;-1.0027,-1.0058,7.4789;-.6722,-.1353,6.8831;-1.1346,-1.8427,6.7674;.0655,-1.3773,8.5074;-.3298,-2.1855,9.1504;.2441,-.5129,9.1767;1.3974,-1.8337,7.9051;1.2235,-2.7308,7.2815;2.0622,-2.1571,8.7263;2.1129,-.7693,7.0748;3.1002,-1.1277,6.7361;1.5363,-.4938,6.1749;2.2741,.1517,7.6644;-3.9943,-2.4215,6.408;-4.4539,-2.4446,7.4287;-3.4007,-.2753,7.1092;-3.3827,.7772,6.8036;-5.8645,2.3379,7.9738;-5.7014,1.8891,6.9759;-5.7575,3.4323,7.8646;-6.9103,2.1286,8.2696;-4.8779,1.7985,9.0085;-3.8451,1.9751,8.6596;-4.9803,2.3785,9.9432;-5.0589,.3212,9.359;-6.0114,.195,9.9126;-4.2679,-.0243,10.0445;-5.1701,-.6745,8.2233;-5.0463,-1.9094,8.4929;-5.8968,-.3839,7.4341;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264698586346</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008781458682 0.001683716531 0.026539052486 0.008421812482</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112931207 -0.005689550 0.000134963 0.000202060 0.000270953 0.000629934 0.000882040 0.001295492 0.001538326 0.001665645 0.002519787 0.002858303 0.003209289 0.003836949 0.004426784 0.005492418 0.006190718 0.007501805 0.007929133 0.010279847 0.010605226 0.011420960 0.014387306 0.016088613 0.017221346 0.019652602 0.021941769 0.025537604 0.026052949 0.030688465 0.032113966 0.033299236 0.036402975 0.038684812 0.041299478 0.042687123 0.046760981 0.047003199 0.050108746 0.050504286 0.051897587 0.052730727 0.052976127 0.054406943 0.056994907 0.057453541 0.057917701 0.059318963 0.064505857 0.067172907 0.067532724 0.071262245 0.075331292 0.076209076 0.078137664 0.079637349 0.080630319 0.082577511 0.083029412 0.085723766 0.093586758 0.095888895 0.104845961 0.107281210 0.109037137 0.112771817 0.113596744 0.114632686 0.117830360 0.120379895 0.125540959 0.133790617 0.136702476 0.139556034 0.143049444 0.145176434 0.152021331 0.158525839 0.161734834 0.163563423 0.166452725 0.173003237 0.177528903 0.186049105 0.196490012 0.205121083 0.209893087 0.220040159 0.226930797 0.236494654 0.240819547 0.285095437 0.301831605 0.318145544 0.342471313 0.376255023 0.401609481 0.429605529 0.491882093 0.525086591 0.539571960 0.603374401 0.614229403 0.629944663 0.651439491 0.713713559 0.754518757 0.763277862 0.768573182 0.769987685 0.777055542 0.781185573 0.786398038 0.798504366 0.799740491 0.803792039 0.805688102 0.825174171 0.835904249 0.843401110 0.846645548 0.859773381 0.863028728 0.874632021 0.892519319 0.901800484 0.904054315 0.908342141 0.913707521 0.920200021 0.933276545 0.940933417 1.040167460 1.070890411 1.293668365</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="-3.01406206" y3="-1.19999792" z3="1.15916273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.01265741" y3="-0.74451516" z3="1.27174327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.403743" y3="-0.90821595" z3="0.17013636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.88107846" y3="-2.29389688" z3="1.16166609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.94750723" y3="-0.75521143" z3="2.28288939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95518378" y3="-1.1920225" z3="2.12565561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08396558" y3="0.33942716" z3="2.2434929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44158714" y3="-1.15304095" z3="3.6687221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43887715" y3="-0.72547151" z3="3.83773145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.33821075" y3="-2.25891901" z3="3.7244967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37650014" y3="-0.6967031" z3="4.7981667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37834213" y3="-1.13507642" z3="4.6423958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47113957" y3="0.40246236" z3="4.78571266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86604137" y3="-1.15692858" z3="6.13470194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35612303" y3="-0.69140116" z3="8.12295449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70898557" y3="-1.57413389" z3="8.68368908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22587169" y3="0.11924639" z3="8.86279754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99933205" y3="-1.00407986" z3="7.48170823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.66763367" y3="-0.12995526" z3="6.89158145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.12801432" y3="-1.83722989" z3="6.76513842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06603392" y3="-1.37986894" z3="8.5116895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32986583" y3="-2.1931933" z3="9.14814131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2406709" y3="-0.51939" z3="9.18737181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.4009548" y3="-1.82942946" z3="7.91095542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.23094698" y3="-2.72241282" z3="7.28023464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06335334" y3="-2.15761794" z3="8.73236647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11760739" y3="-0.75769429" z3="7.09084544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.10672985" y3="-1.11194592" z3="6.75299206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.54374802" y3="-0.47656194" z3="6.1907673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27512665" y3="0.15921885" z3="7.68777479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98950169" y3="-2.41860384" z3="6.39874414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45303737" y3="-2.443439" z3="7.41856388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39687258" y3="-0.27430159" z3="7.10818952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37659366" y3="0.77864939" z3="6.80509558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85904561" y3="2.33889198" z3="7.9769567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70056705" y3="1.88808047" z3="6.98436036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.74973036" y3="3.42886523" z3="7.86340473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90274966" y3="2.13683018" z3="8.27246902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87510301" y3="1.7955068" z3="9.01180376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84140839" y3="1.97132873" z3="8.66639645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9791428" y3="2.37284951" z3="9.94732763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05940389" y3="0.31725982" z3="9.35679459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01335439" y3="0.19064264" z3="9.90767793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27048093" y3="-0.03205164" z3="10.04268177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16937211" y3="-0.67452006" z3="8.21708213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04753393" y3="-1.91139585" z3="8.48235517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89403654" y3="-0.38069616" z3="7.42776682">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0141,-1.2,1.1592;-2.0127,-.7445,1.2717;-3.4037,-.9082,.1701;-2.8811,-2.2939,1.1617;-3.9475,-.7552,2.2829;-4.9552,-1.192,2.1257;-4.084,.3394,2.2435;-3.4416,-1.153,3.6687;-2.4389,-.7255,3.8377;-3.3382,-2.2589,3.7245;-4.3765,-.6967,4.7982;-5.3783,-1.1351,4.6424;-4.4711,.4025,4.7857;-3.866,-1.1569,6.1347;-2.3561,-.6914,8.123;-2.709,-1.5741,8.6837;-2.2259,.1192,8.8628;-.9993,-1.0041,7.4817;-.6676,-.13,6.8916;-1.128,-1.8372,6.7651;.066,-1.3799,8.5117;-.3299,-2.1932,9.1481;.2407,-.5194,9.1874;1.401,-1.8294,7.911;1.2309,-2.7224,7.2802;2.0634,-2.1576,8.7324;2.1176,-.7577,7.0908;3.1067,-1.1119,6.753;1.5437,-.4766,6.1908;2.2751,.1592,7.6878;-3.9895,-2.4186,6.3987;-4.453,-2.4434,7.4186;-3.3969,-.2743,7.1082;-3.3766,.7786,6.8051;-5.859,2.3389,7.977;-5.7006,1.8881,6.9844;-5.7497,3.4289,7.8634;-6.9027,2.1368,8.2725;-4.8751,1.7955,9.0118;-3.8414,1.9713,8.6664;-4.9791,2.3728,9.9473;-5.0594,.3173,9.3568;-6.0134,.1906,9.9077;-4.2705,-.0321,10.0427;-5.1694,-.6745,8.2171;-5.0475,-1.9114,8.4824;-5.894,-.3807,7.4278;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264712866162</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011189037149 0.001597174082 0.028863500950 0.008421229432</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112931311 -0.004704460 0.000137238 0.000202261 0.000271506 0.000630853 0.000882396 0.001295738 0.001540977 0.001665519 0.002533582 0.002853863 0.003210448 0.003839844 0.004428314 0.005670048 0.006239459 0.007526051 0.007948392 0.010294358 0.010616881 0.011445083 0.014427961 0.016095559 0.017216927 0.019649838 0.021944660 0.025538458 0.026047585 0.030688771 0.032114236 0.033299243 0.036538642 0.038691319 0.041299281 0.042689191 0.046825817 0.047031382 0.050251161 0.050761773 0.051899936 0.052757554 0.052976052 0.054412999 0.057001690 0.057610953 0.057948168 0.059482573 0.064529875 0.067203128 0.067538922 0.071283859 0.075349797 0.076237274 0.078140349 0.079978483 0.080652173 0.082652171 0.084002441 0.085872906 0.093601797 0.095888854 0.104852523 0.107281494 0.109069222 0.112778681 0.113596678 0.114630056 0.117843535 0.120401374 0.125635057 0.134057913 0.137147806 0.139703820 0.143219227 0.146638114 0.153681892 0.158529675 0.161735856 0.163733456 0.166634749 0.173011957 0.177564298 0.186429723 0.196494382 0.205393887 0.209895870 0.220956706 0.228028889 0.236506183 0.240808829 0.285187170 0.302174967 0.318155613 0.343095874 0.376556892 0.401974602 0.429732231 0.491919647 0.525364987 0.539580661 0.603374180 0.614229958 0.630141903 0.651480082 0.713745345 0.754523040 0.763299993 0.768593438 0.769990255 0.777118133 0.781425742 0.788124908 0.798863759 0.799803255 0.804277977 0.806132855 0.825284485 0.836068632 0.844414143 0.849171055 0.859946900 0.863253485 0.874849181 0.892515096 0.903138259 0.904813538 0.909768796 0.919881729 0.921811847 0.933323871 0.941216488 1.040178656 1.070930885 1.293688925</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="-3.030988" y3="-1.21120314" z3="1.15191422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.0274355" y3="-0.76442679" z3="1.25764208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.42980408" y3="-0.91921666" z3="0.16378764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.90994196" y3="-2.30841486" z3="1.15285694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.95686822" y3="-0.76108735" z3="2.2769015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.96051192" y3="-1.19072199" z3="2.12233228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07962027" y3="0.33835346" z3="2.23391823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45228825" y3="-1.15982244" z3="3.66209467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43866563" y3="-0.73951631" z3="3.82043531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.3418557" y3="-2.25033502" z3="3.72151655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37382718" y3="-0.68814461" z3="4.79666516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38355492" y3="-1.1135653" z3="4.64513802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45318236" y3="0.41418819" z3="4.78258269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86170602" y3="-1.15233079" z3="6.1308895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35490943" y3="-0.69434585" z3="8.12308645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70838374" y3="-1.58011437" z3="8.67835338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22766274" y3="0.11278462" z3="8.86709989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99598886" y3="-1.00232914" z3="7.4844285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.66316299" y3="-0.12458359" z3="6.90036326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.12168877" y3="-1.83156527" z3="6.76284621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06618649" y3="-1.38323874" z3="8.51593602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3305806" y3="-2.20171395" z3="9.14529644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23668617" y3="-0.5271619" z3="9.19831935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40436617" y3="-1.82588308" z3="7.91722751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.23816452" y3="-2.71412436" z3="7.27863703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06390482" y3="-2.15959865" z3="8.73889349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.12294025" y3="-0.74623972" z3="7.10862344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.11410493" y3="-1.096091" z3="6.7720494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55233571" y3="-0.45873878" z3="6.20831202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27667399" y3="0.16615964" z3="7.71366986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98559291" y3="-2.41476109" z3="6.39069202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45207489" y3="-2.4426287" z3="7.40961803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39318525" y3="-0.27328716" z3="7.10770247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37204226" y3="0.78142299" z3="6.80896755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85384593" y3="2.34009349" z3="7.97988898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.69256174" y3="1.89358613" z3="6.98240603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73939431" y3="3.432411" z3="7.87201915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90033564" y3="2.13960581" z3="8.27215854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87263342" y3="1.79117366" z3="9.01448928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83852172" y3="1.9662963" z3="8.67063997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97629407" y3="2.36588187" z3="9.95139694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05941689" y3="0.31245146" z3="9.35444635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01496208" y3="0.18568849" z3="9.90248324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27265002" y3="-0.03978693" z3="10.04120303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1676523" y3="-0.67530308" z3="8.21109314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04849601" y3="-1.91293487" z3="8.47282921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89056049" y3="-0.37754433" z3="7.42150089">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.031,-1.2112,1.1519;-2.0274,-.7644,1.2576;-3.4298,-.9192,.1638;-2.9099,-2.3084,1.1529;-3.9569,-.7611,2.2769;-4.9605,-1.1907,2.1223;-4.0796,.3384,2.2339;-3.4523,-1.1598,3.6621;-2.4387,-.7395,3.8204;-3.3419,-2.2503,3.7215;-4.3738,-.6881,4.7967;-5.3836,-1.1136,4.6451;-4.4532,.4142,4.7826;-3.8617,-1.1523,6.1309;-2.3549,-.6943,8.1231;-2.7084,-1.5801,8.6784;-2.2277,.1128,8.8671;-.996,-1.0023,7.4844;-.6632,-.1246,6.9004;-1.1217,-1.8316,6.7628;.0662,-1.3832,8.5159;-.3306,-2.2017,9.1453;.2367,-.5272,9.1983;1.4044,-1.8259,7.9172;1.2382,-2.7141,7.2786;2.0639,-2.1596,8.7389;2.1229,-.7462,7.1086;3.1141,-1.0961,6.772;1.5523,-.4587,6.2083;2.2767,.1662,7.7137;-3.9856,-2.4148,6.3907;-4.4521,-2.4426,7.4096;-3.3932,-.2733,7.1077;-3.372,.7814,6.809;-5.8538,2.3401,7.9799;-5.6926,1.8936,6.9824;-5.7394,3.4324,7.872;-6.9003,2.1396,8.2722;-4.8726,1.7912,9.0145;-3.8385,1.9663,8.6706;-4.9763,2.3659,9.9514;-5.0594,.3125,9.3544;-6.015,.1857,9.9025;-4.2727,-.0398,10.0412;-5.1677,-.6753,8.2111;-5.0485,-1.9129,8.4728;-5.8906,-.3775,7.4215;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264729684490</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007309122490 0.001381172557 0.036777172342 0.008420638122</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112934241 -0.004687504 0.000157579 0.000206475 0.000272594 0.000631977 0.000883501 0.001296330 0.001586509 0.001668777 0.002732845 0.003124048 0.003293136 0.003949190 0.004575222 0.005806865 0.006236085 0.007525320 0.007947861 0.010302989 0.010635138 0.011468001 0.014427114 0.016094677 0.017238889 0.019682230 0.021949495 0.025537760 0.026091362 0.030689512 0.032114226 0.033299234 0.036751901 0.038690496 0.041299378 0.042690779 0.046845010 0.047041949 0.050311154 0.051334294 0.051914971 0.052894659 0.052984569 0.054419978 0.057014403 0.057681630 0.057980605 0.059512824 0.064664362 0.067237441 0.067551276 0.071297016 0.075360244 0.076243779 0.078140112 0.080236385 0.080656546 0.082676446 0.084318328 0.085978429 0.093604090 0.095888981 0.104868305 0.107281434 0.109167480 0.112783710 0.113596646 0.114720905 0.117873893 0.120445355 0.125695516 0.134346125 0.137599666 0.139886545 0.143294902 0.147688263 0.155637752 0.158544014 0.161790050 0.163755392 0.166843028 0.173023336 0.177561290 0.186444358 0.196495259 0.205661022 0.209943301 0.221039354 0.229403864 0.236624418 0.241246052 0.285215033 0.302300530 0.318204984 0.343203838 0.376614630 0.401998505 0.429775036 0.491956226 0.525395902 0.539607646 0.603376057 0.614233182 0.630163965 0.651485183 0.713775601 0.754523254 0.763299804 0.768628307 0.769990697 0.777124537 0.781459841 0.790196735 0.798934871 0.799803186 0.804655698 0.806946555 0.825336210 0.836171436 0.844995917 0.851562792 0.860104101 0.863431319 0.875067471 0.892701017 0.903463805 0.905128557 0.910159183 0.920106640 0.926652428 0.934542694 0.942232371 1.040221396 1.070969881 1.293689586</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="-3.04548087" y3="-1.22578053" z3="1.14384281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.03086953" y3="-0.79589185" z3="1.24708035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.4394593" y3="-0.92525832" z3="0.15895202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.94671913" y3="-2.33071214" z3="1.14710075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.96057616" y3="-0.75351848" z3="2.27377689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.98049959" y3="-1.16754547" z3="2.12714991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06829286" y3="0.34832089" z3="2.23239404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45073624" y3="-1.1581428" z3="3.65680233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4338795" y3="-0.75238955" z3="3.81568905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.36909928" y3="-2.26647826" z3="3.71569668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36576081" y3="-0.68038058" z3="4.79216003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37852719" y3="-1.09877686" z3="4.64560453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44253373" y3="0.4174138" z3="4.77833761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85713914" y3="-1.14818487" z3="6.12650252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35380668" y3="-0.69697849" z3="8.12310122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70807805" y3="-1.58537899" z3="8.67360874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22911488" y3="0.10704109" z3="8.87083835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99287241" y3="-1.00098136" z3="7.48675609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.65998335" y3="-0.12070254" z3="6.90716785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.11563021" y3="-1.82723829" z3="6.76156927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06725319" y3="-1.38449583" z3="8.51886905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32905919" y3="-2.20673281" z3="9.14287916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23344422" y3="-0.53154889" z3="9.20559892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40822515" y3="-1.820957" z3="7.92183905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.24626438" y3="-2.70573281" z3="7.27812724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06611246" y3="-2.15768864" z3="8.74297372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.12621497" y3="-0.73570292" z3="7.12181557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.11898607" y3="-1.08158586" z3="6.78598281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55745223" y3="-0.44426455" z3="6.22227065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2760659" y3="0.17324232" z3="7.7322322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98448947" y3="-2.41074099" z3="6.38315472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45251102" y3="-2.44137152" z3="7.4007101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38957865" y3="-0.27246409" z3="7.10648703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.36702569" y3="0.7824056" z3="6.81031467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.84881419" y3="2.34118003" z3="7.98111114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.68093459" y3="1.90195969" z3="6.98050354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73731301" y3="3.43571116" z3="7.88328758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.89702895" y3="2.13315959" z3="8.26732569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87113729" y3="1.78783866" z3="9.01686947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83544743" y3="1.96365906" z3="8.67645345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97750026" y3="2.35914012" z3="9.95639524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06016008" y3="0.30814093" z3="9.35202983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01675795" y3="0.18057531" z3="9.89812499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27508672" y3="-0.04709288" z3="10.03926692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16754712" y3="-0.67602063" z3="8.20626248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04988544" y3="-1.91419865" z3="8.46482559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.88816665" y3="-0.3755135" z3="7.41551001">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0455,-1.2258,1.1438;-2.0309,-.7959,1.2471;-3.4395,-.9253,.159;-2.9467,-2.3307,1.1471;-3.9606,-.7535,2.2738;-4.9805,-1.1675,2.1271;-4.0683,.3483,2.2324;-3.4507,-1.1581,3.6568;-2.4339,-.7524,3.8157;-3.3691,-2.2665,3.7157;-4.3658,-.6804,4.7922;-5.3785,-1.0988,4.6456;-4.4425,.4174,4.7783;-3.8571,-1.1482,6.1265;-2.3538,-.697,8.1231;-2.7081,-1.5854,8.6736;-2.2291,.107,8.8708;-.9929,-1.001,7.4868;-.66,-.1207,6.9072;-1.1156,-1.8272,6.7616;.0673,-1.3845,8.5189;-.3291,-2.2067,9.1429;.2334,-.5315,9.2056;1.4082,-1.821,7.9218;1.2463,-2.7057,7.2781;2.0661,-2.1577,8.743;2.1262,-.7357,7.1218;3.119,-1.0816,6.786;1.5575,-.4443,6.2223;2.2761,.1732,7.7322;-3.9845,-2.4107,6.3832;-4.4525,-2.4414,7.4007;-3.3896,-.2725,7.1065;-3.367,.7824,6.8103;-5.8488,2.3412,7.9811;-5.6809,1.902,6.9805;-5.7373,3.4357,7.8833;-6.897,2.1332,8.2673;-4.8711,1.7878,9.0169;-3.8354,1.9637,8.6765;-4.9775,2.3591,9.9564;-5.0602,.3081,9.352;-6.0168,.1806,9.8981;-4.2751,-.0471,10.0393;-5.1675,-.676,8.2063;-5.0499,-1.9142,8.4648;-5.8882,-.3755,7.4155;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264693242946</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007358577139 0.001581656788 0.026797680515 0.008422216853</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112938636 -0.005727562 0.000181173 0.000208146 0.000272553 0.000631957 0.000883478 0.001298327 0.001610548 0.001671752 0.002757919 0.003207383 0.003599115 0.004074546 0.005205502 0.006144080 0.006671363 0.007528517 0.008072436 0.010359110 0.010824386 0.011466470 0.014445022 0.016150387 0.017236417 0.019690346 0.021951196 0.025545725 0.026154234 0.030696285 0.032115706 0.033299222 0.036931807 0.038698579 0.041305049 0.042728907 0.046845567 0.047041806 0.050335455 0.051795004 0.052064535 0.052965389 0.053360095 0.054422925 0.057032900 0.057725350 0.058018543 0.059523409 0.064714231 0.067362987 0.067666726 0.071326438 0.075395576 0.076266641 0.078140689 0.080383282 0.080668928 0.082686925 0.084287495 0.085989818 0.093610277 0.095890018 0.104866727 0.107283258 0.109193691 0.112783204 0.113596815 0.115283916 0.117890546 0.120477138 0.125756435 0.134510958 0.137846438 0.140068068 0.143337443 0.148375090 0.157601868 0.159024724 0.162126432 0.163786080 0.167044734 0.173041781 0.177635336 0.186640958 0.196509095 0.205892804 0.210156577 0.221137437 0.230700466 0.237350603 0.245689375 0.285219137 0.302302467 0.318197951 0.343214703 0.376629278 0.402125916 0.429775913 0.491962025 0.525421927 0.539609168 0.603376677 0.614235714 0.630206413 0.651564882 0.713948783 0.754522937 0.763301226 0.768644971 0.769992172 0.777232186 0.781459527 0.792158515 0.798933746 0.799849443 0.804885442 0.808895230 0.825338653 0.836260456 0.845161200 0.854570615 0.860224610 0.863687468 0.875265177 0.893734539 0.904083705 0.905482914 0.910720113 0.920110408 0.927065115 0.936777970 0.943838774 1.040221154 1.070971590 1.293718038</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.06739305" y3="-1.23764573" z3="1.13635916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.05451916" y3="-0.81351677" z3="1.23288652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.46192748" y3="-0.93962114" z3="0.15052192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.96603699" y3="-2.33114359" z3="1.14292449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.97081694" y3="-0.75932003" z3="2.26855188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.98558983" y3="-1.16574882" z3="2.1244828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07167967" y3="0.33948153" z3="2.22338443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46049857" y3="-1.1656553" z3="3.6499466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44066054" y3="-0.76554798" z3="3.80159022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.37496047" y3="-2.26046376" z3="3.7096744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36416424" y3="-0.6743555" z3="4.78967588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37860588" y3="-1.08239571" z3="4.64540088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.421019" y3="0.43126107" z3="4.77225163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85274142" y3="-1.14437788" z3="6.12193253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35256404" y3="-0.70007198" z3="8.12253781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70816832" y3="-1.59167027" z3="8.66734215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23054494" y3="0.10007672" z3="8.87522174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98901114" y3="-0.99931575" z3="7.48926583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.65407478" y3="-0.11494526" z3="6.91611057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.10848959" y3="-1.82160763" z3="6.75850664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06770702" y3="-1.38809673" z3="8.52363727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.33001996" y3="-2.21585006" z3="9.1403723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22978243" y3="-0.5394457" z3="9.21746779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.41193388" y3="-1.8177214" z3="7.92899189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.25423642" y3="-2.69803871" z3="7.27726241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06676777" y3="-2.15973419" z3="8.75112301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13223771" y3="-0.72461018" z3="7.14026144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.12690895" y3="-1.06635181" z3="6.80586491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.56688742" y3="-0.42666139" z3="6.239858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2783161" y3="0.17990733" z3="7.75902988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97930132" y3="-2.40793073" z3="6.37493276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45181688" y3="-2.43937404" z3="7.39134707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38543669" y3="-0.27111603" z3="7.10452202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.36059424" y3="0.78487159" z3="6.81180649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.84193322" y3="2.34361253" z3="7.98416827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.67616012" y3="1.90412163" z3="6.98683952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.72845622" y3="3.43517257" z3="7.88489563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.88904543" y3="2.14040602" z3="8.26892575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86777662" y3="1.78544552" z3="9.02060193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83078348" y3="1.96060254" z3="8.68426782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9761069" y3="2.35352188" z3="9.96155713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06079742" y3="0.30443391" z3="9.34933346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01942218" y3="0.17616192" z3="9.89191349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2785164" y3="-0.05508567" z3="10.03767264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16656812" y3="-0.67557425" z3="8.19906265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05125803" y3="-1.91538833" z3="8.45348397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.88480248" y3="-0.37135713" z3="7.40758425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0674,-1.2376,1.1364;-2.0545,-.8135,1.2329;-3.4619,-.9396,.1505;-2.966,-2.3311,1.1429;-3.9708,-.7593,2.2686;-4.9856,-1.1657,2.1245;-4.0717,.3395,2.2234;-3.4605,-1.1657,3.6499;-2.4407,-.7655,3.8016;-3.375,-2.2605,3.7097;-4.3642,-.6744,4.7897;-5.3786,-1.0824,4.6454;-4.421,.4313,4.7723;-3.8527,-1.1444,6.1219;-2.3526,-.7001,8.1225;-2.7082,-1.5917,8.6673;-2.2305,.1001,8.8752;-.989,-.9993,7.4893;-.6541,-.1149,6.9161;-1.1085,-1.8216,6.7585;.0677,-1.3881,8.5236;-.33,-2.2159,9.1404;.2298,-.5394,9.2175;1.4119,-1.8177,7.929;1.2542,-2.698,7.2773;2.0668,-2.1597,8.7511;2.1322,-.7246,7.1403;3.1269,-1.0664,6.8059;1.5669,-.4267,6.2399;2.2783,.1799,7.759;-3.9793,-2.4079,6.3749;-4.4518,-2.4394,7.3913;-3.3854,-.2711,7.1045;-3.3606,.7849,6.8118;-5.8419,2.3436,7.9842;-5.6762,1.9041,6.9868;-5.7285,3.4352,7.8849;-6.889,2.1404,8.2689;-4.8678,1.7854,9.0206;-3.8308,1.9606,8.6843;-4.9761,2.3535,9.9616;-5.0608,.3044,9.3493;-6.0194,.1762,9.8919;-4.2785,-.0551,10.0377;-5.1666,-.6756,8.1991;-5.0513,-1.9154,8.4535;-5.8848,-.3714,7.4076;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264708235584</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006645268263 0.001470847742 0.040466062298 0.008421695120</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112937251 -0.004934853 0.000187286 0.000209280 0.000274107 0.000632015 0.000883506 0.001299365 0.001612350 0.001672678 0.002783593 0.003315425 0.003668360 0.004070757 0.005269179 0.006159490 0.006994804 0.007531285 0.008204323 0.010396686 0.011038710 0.011466294 0.014474118 0.016219180 0.017285546 0.019710799 0.021951020 0.025561042 0.026150513 0.030699661 0.032116235 0.033299234 0.036965761 0.038705049 0.041309467 0.042762453 0.046845571 0.047041543 0.050343905 0.051817915 0.052255974 0.052967443 0.053612945 0.054426818 0.057039910 0.057726301 0.058017635 0.059679412 0.064708832 0.067431996 0.068058534 0.071386458 0.075472832 0.076348155 0.078154221 0.080391810 0.080720080 0.082686396 0.085206898 0.086031297 0.093663440 0.095891708 0.104916311 0.107303671 0.109208429 0.112786728 0.113599750 0.116084419 0.117889563 0.120478960 0.125840969 0.134546320 0.137887887 0.140140578 0.143345554 0.148677138 0.157863672 0.160489123 0.163030676 0.164251467 0.167174255 0.173052899 0.177847995 0.187541482 0.196561510 0.206015907 0.210232811 0.221319301 0.230834085 0.237633236 0.252073450 0.285256757 0.302384232 0.318217393 0.343389211 0.376719139 0.402404052 0.429819946 0.492174554 0.525455165 0.539765462 0.603392923 0.614266436 0.630340714 0.651590489 0.714186083 0.754526347 0.763307464 0.768726248 0.769994563 0.777275916 0.781478145 0.792810609 0.798939974 0.799902151 0.804970082 0.811956205 0.825419604 0.836345823 0.845161814 0.857703444 0.860350180 0.864285165 0.875379662 0.895010094 0.904639668 0.906257363 0.911702658 0.920109115 0.927881396 0.938069515 0.944550688 1.040335107 1.070991857 1.293775425</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.07997673" y3="-1.24761627" z3="1.1280266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.05474604" y3="-0.84016571" z3="1.21997913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.48007238" y3="-0.94382413" z3="0.14458097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.00650305" y3="-2.35605127" z3="1.13286571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.97413948" y3="-0.75859139" z3="2.26238328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.00047143" y3="-1.15430783" z3="2.127721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06143108" y3="0.34369283" z3="2.21444605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46301957" y3="-1.16450824" z3="3.64308776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4371656" y3="-0.77452489" z3="3.78737921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.39467816" y3="-2.26694161" z3="3.70833363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.35597554" y3="-0.66361975" z3="4.78668413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38566626" y3="-1.05872428" z3="4.65099833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41248599" y3="0.43394084" z3="4.77219502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84634307" y3="-1.1403493" z3="6.11819629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35083139" y3="-0.70250827" z3="8.12287646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70642135" y3="-1.59651128" z3="8.66299865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23146172" y3="0.09467421" z3="8.87849505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98584915" y3="-0.99775493" z3="7.49147944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.65083947" y3="-0.11078203" z3="6.92331991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.10266985" y3="-1.81657886" z3="6.75687445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06813241" y3="-1.39053652" z3="8.52667545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3297183" y3="-2.22265387" z3="9.13692308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22575502" y3="-0.5459671" z3="9.22605466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.41556976" y3="-1.81336197" z3="7.93440157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.2619753" y3="-2.68931137" z3="7.27628554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0677498" y3="-2.1598477" z3="8.75652537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13671504" y3="-0.71338499" z3="7.15635052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.13346639" y3="-1.05080103" z3="6.82349438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.57433848" y3="-0.41027785" z3="6.25618074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27877129" y3="0.18692635" z3="7.78170176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97488084" y3="-2.40444062" z3="6.36721006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45038039" y3="-2.43925432" z3="7.38292418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38167439" y3="-0.27049429" z3="7.10503147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.35647896" y3="0.78630756" z3="6.81517688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.83781202" y3="2.34351566" z3="7.98665426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.67179225" y3="1.90565858" z3="6.98707414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7187418" y3="3.4356624" z3="7.88946841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.88654685" y3="2.14495401" z3="8.26991984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.8659687" y3="1.78074918" z3="9.02250069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.82887755" y3="1.95430256" z3="8.68740691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97350347" y3="2.34708889" z3="9.96376964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06148231" y3="0.2997742" z3="9.34698613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02182362" y3="0.17180963" z3="9.88628728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.28163081" y3="-0.06230527" z3="10.03646149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16474056" y3="-0.6769071" z3="8.19365076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05184297" y3="-1.91714184" z3="8.44532648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.88131442" y3="-0.36967374" z3="7.40198907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.08,-1.2476,1.128;-2.0547,-.8402,1.22;-3.4801,-.9438,.1446;-3.0065,-2.3561,1.1329;-3.9741,-.7586,2.2624;-5.0005,-1.1543,2.1277;-4.0614,.3437,2.2144;-3.463,-1.1645,3.6431;-2.4372,-.7745,3.7874;-3.3947,-2.2669,3.7083;-4.356,-.6636,4.7867;-5.3857,-1.0587,4.651;-4.4125,.4339,4.7722;-3.8463,-1.1403,6.1182;-2.3508,-.7025,8.1229;-2.7064,-1.5965,8.663;-2.2315,.0947,8.8785;-.9858,-.9978,7.4915;-.6508,-.1108,6.9233;-1.1027,-1.8166,6.7569;.0681,-1.3905,8.5267;-.3297,-2.2227,9.1369;.2258,-.546,9.2261;1.4156,-1.8134,7.9344;1.262,-2.6893,7.2763;2.0677,-2.1598,8.7565;2.1367,-.7134,7.1564;3.1335,-1.0508,6.8235;1.5743,-.4103,6.2562;2.2788,.1869,7.7817;-3.9749,-2.4044,6.3672;-4.4504,-2.4393,7.3829;-3.3817,-.2705,7.105;-3.3565,.7863,6.8152;-5.8378,2.3435,7.9867;-5.6718,1.9057,6.9871;-5.7187,3.4357,7.8895;-6.8865,2.145,8.2699;-4.866,1.7807,9.0225;-3.8289,1.9543,8.6874;-4.9735,2.3471,9.9638;-5.0615,.2998,9.347;-6.0218,.1718,9.8863;-4.2816,-.0623,10.0365;-5.1647,-.6769,8.1937;-5.0518,-1.9171,8.4453;-5.8813,-.3697,7.402;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264704287133</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007680990853 0.001581919922 0.026254728963 0.008421709775</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112939539 -0.005983876 0.000189730 0.000209294 0.000275738 0.000638728 0.000884864 0.001301800 0.001612131 0.001672634 0.002816203 0.003487698 0.003875118 0.004098580 0.005271546 0.006160938 0.006999792 0.007531174 0.008203704 0.010426019 0.011039844 0.011487852 0.014471498 0.016214913 0.017385214 0.019822450 0.021951090 0.025563242 0.026169287 0.030699388 0.032117021 0.033299228 0.036963843 0.038705594 0.041308965 0.042763214 0.046850094 0.047045721 0.050345789 0.051844505 0.052405695 0.052968187 0.053589519 0.054430792 0.057037248 0.057737834 0.058052240 0.059785516 0.064916004 0.067454534 0.068294342 0.071418039 0.075490325 0.076397162 0.078163847 0.080452794 0.080726938 0.082711111 0.085861247 0.088131172 0.093775043 0.095892086 0.105131610 0.107382528 0.109402894 0.112792875 0.113602210 0.116746156 0.117890279 0.120489825 0.126021216 0.134548998 0.137901195 0.140169355 0.143347640 0.148839704 0.157869490 0.161077624 0.163603096 0.166122755 0.167410486 0.173067856 0.178205675 0.189326452 0.196714782 0.206112285 0.210303963 0.221384257 0.230820045 0.237646717 0.254890109 0.285251642 0.302396605 0.318320530 0.343514568 0.376717755 0.402395038 0.429835472 0.492627821 0.525551043 0.540207464 0.603444787 0.614385192 0.630361808 0.651666394 0.714312429 0.754544644 0.763330686 0.769604944 0.770026259 0.777350505 0.781524131 0.792817531 0.799049728 0.799901665 0.804993962 0.814256641 0.825450716 0.836412304 0.845195651 0.859382445 0.860871017 0.865351186 0.875465449 0.895886487 0.904822045 0.907359113 0.912914909 0.920121636 0.931176009 0.938857003 0.944595523 1.041033484 1.071107132 1.293819372</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.10105543" y3="-1.26632153" z3="1.11997739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.07565276" y3="-0.86642044" z3="1.2034109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.4984993" y3="-0.95993251" z3="0.13795371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.028584" y3="-2.36324688" z3="1.12870717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.98325319" y3="-0.75543202" z3="2.26207717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.01242149" y3="-1.13667527" z3="2.12983547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05227361" y3="0.35053183" z3="2.21230751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46843421" y3="-1.16872898" z3="3.6407434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43641599" y3="-0.79184823" z3="3.78250577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.41219945" y3="-2.27101242" z3="3.70349416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.35573218" y3="-0.65649966" z3="4.78455102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37117283" y3="-1.04729359" z3="4.64577976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38831205" y3="0.45306" z3="4.76534551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84474765" y3="-1.135807" z3="6.11389356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35011923" y3="-0.7052859" z3="8.12240154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70651168" y3="-1.60173083" z3="8.65813929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23316409" y3="0.08886117" z3="8.88197591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98275972" y3="-0.99667335" z3="7.49371667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64683064" y3="-0.10685902" z3="6.93041583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.09672" y3="-1.81240984" z3="6.75526347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06890693" y3="-1.39255247" z3="8.52996725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32873155" y3="-2.22881941" z3="9.1342345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22200365" y3="-0.5514476" z3="9.23421271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.41931315" y3="-1.80892609" z3="7.93997952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.27031611" y3="-2.68099966" z3="7.27594016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06939943" y3="-2.15903066" z3="8.76182825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14062635" y3="-0.70299585" z3="7.17163473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.1391463" y3="-1.03632404" z3="6.84022156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.58073927" y3="-0.39531713" z3="6.27179813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2783862" y3="0.19349869" z3="7.80314377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97265928" y3="-2.40087368" z3="6.35936969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4490802" y3="-2.43849633" z3="7.37376184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37868188" y3="-0.26962085" z3="7.10305347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.35218551" y3="0.78837414" z3="6.81734765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.83225764" y3="2.34477501" z3="7.98775544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.6606537" y3="1.91383174" z3="6.9839731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7134298" y3="3.43959492" z3="7.9005941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.8834772" y3="2.14065132" z3="8.26544255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86417023" y3="1.77668639" z3="9.02455243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.82547487" y3="1.9504776" z3="8.69255195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97382089" y3="2.33963729" z3="9.96870301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06243569" y3="0.29500701" z3="9.34457451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02410388" y3="0.16701593" z3="9.88138675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.28463859" y3="-0.07005543" z3="10.0348718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1647627" y3="-0.6779195" z3="8.18906247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05190449" y3="-1.91926608" z3="8.43658254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.87899382" y3="-0.36784352" z3="7.39631275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1011,-1.2663,1.12;-2.0757,-.8664,1.2034;-3.4985,-.9599,.138;-3.0286,-2.3632,1.1287;-3.9833,-.7554,2.2621;-5.0124,-1.1367,2.1298;-4.0523,.3505,2.2123;-3.4684,-1.1687,3.6407;-2.4364,-.7918,3.7825;-3.4122,-2.271,3.7035;-4.3557,-.6565,4.7846;-5.3712,-1.0473,4.6458;-4.3883,.4531,4.7653;-3.8447,-1.1358,6.1139;-2.3501,-.7053,8.1224;-2.7065,-1.6017,8.6581;-2.2332,.0889,8.882;-.9828,-.9967,7.4937;-.6468,-.1069,6.9304;-1.0967,-1.8124,6.7553;.0689,-1.3926,8.53;-.3287,-2.2288,9.1342;.222,-.5514,9.2342;1.4193,-1.8089,7.94;1.2703,-2.681,7.2759;2.0694,-2.159,8.7618;2.1406,-.703,7.1716;3.1391,-1.0363,6.8402;1.5807,-.3953,6.2718;2.2784,.1935,7.8031;-3.9727,-2.4009,6.3594;-4.4491,-2.4385,7.3738;-3.3787,-.2696,7.1031;-3.3522,.7884,6.8173;-5.8323,2.3448,7.9878;-5.6607,1.9138,6.984;-5.7134,3.4396,7.9006;-6.8835,2.1407,8.2654;-4.8642,1.7767,9.0246;-3.8255,1.9505,8.6926;-4.9738,2.3396,9.9687;-5.0624,.295,9.3446;-6.0241,.167,9.8814;-4.2846,-.0701,10.0349;-5.1648,-.6779,8.1891;-5.0519,-1.9193,8.4366;-5.879,-.3678,7.3963;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264646977785</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010180083744 0.002113773552 0.034474159804 0.008421404240</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112949946 -0.009240557 0.000207506 0.000216431 0.000275745 0.000648290 0.000889377 0.001313922 0.001618948 0.001672637 0.002819521 0.003492600 0.003875792 0.004094873 0.005273771 0.006165343 0.007352171 0.007536783 0.008629327 0.010440343 0.011146170 0.011555665 0.014483287 0.016274260 0.017369479 0.019833833 0.021954527 0.025567188 0.026175126 0.030699485 0.032119981 0.033299688 0.036969278 0.038705757 0.041316077 0.042763992 0.046862273 0.047059799 0.050345409 0.052010087 0.052630358 0.052968847 0.053753319 0.054444931 0.057059304 0.057772040 0.058279360 0.059819964 0.065263458 0.067479231 0.068267663 0.071413762 0.075497248 0.076396863 0.078162417 0.080659616 0.080808768 0.082753135 0.085856703 0.091622061 0.094186649 0.095897740 0.105520333 0.107550469 0.109787412 0.112795560 0.113603126 0.117219912 0.117893678 0.120520340 0.126339159 0.134584261 0.138064963 0.140289179 0.143364174 0.149146069 0.157927403 0.161257663 0.163805095 0.166989950 0.170092390 0.173123499 0.178985800 0.192979998 0.197780510 0.206258167 0.211095388 0.221459904 0.230833093 0.237697307 0.254811765 0.285479012 0.302516559 0.318304565 0.343511863 0.376809627 0.402511393 0.429846151 0.493032118 0.526105235 0.540853626 0.603516411 0.614504751 0.630361502 0.652326919 0.714344750 0.754594686 0.763423339 0.769949455 0.772142844 0.777898449 0.781845064 0.792816536 0.799276960 0.799904763 0.805040947 0.816627398 0.825453392 0.836514857 0.845191236 0.859760195 0.861963702 0.868552329 0.875807261 0.896421666 0.904867883 0.908129379 0.913658826 0.920134346 0.935243282 0.939311482 0.947864071 1.042739222 1.071324538 1.293924082</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.11824228" y3="-1.27043936" z3="1.11274454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.09073951" y3="-0.88047944" z3="1.19082924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.51940631" y3="-0.97097366" z3="0.13002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.06305816" y3="-2.37628001" z3="1.12869011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.98755161" y3="-0.75716165" z3="2.25302804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.02157016" y3="-1.12993074" z3="2.12849411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05695395" y3="0.34040845" z3="2.20526299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46972685" y3="-1.17218752" z3="3.62926124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43762354" y3="-0.80406701" z3="3.7683657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.42200351" y3="-2.27288899" z3="3.69517059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.33992791" y3="-0.64927817" z3="4.77873061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38448788" y3="-1.0226247" z3="4.65273575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37859107" y3="0.44571684" z3="4.76110111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83564202" y3="-1.13158614" z3="6.1091316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34827548" y3="-0.70752274" z3="8.12277097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70659829" y3="-1.60717772" z3="8.65265427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23402456" y3="0.08285211" z3="8.88684446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97895931" y3="-0.99482964" z3="7.49656553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64146089" y3="-0.10162377" z3="6.93895325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.09012558" y3="-1.8068974" z3="6.75311734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06957803" y3="-1.39566954" z3="8.53454548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32918963" y3="-2.23706766" z3="9.13181465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21850868" y3="-0.55877944" z3="9.24536455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.42299567" y3="-1.8054112" z3="7.94687043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.27823037" y3="-2.67301383" z3="7.27547118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.070193" y3="-2.16050787" z3="8.76945184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14597502" y3="-0.69216497" z3="7.18950189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.14644813" y3="-1.02134882" z3="6.85982867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5895135" y3="-0.37861817" z3="6.28891863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27956998" y3="0.19999453" z3="7.82863308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96926331" y3="-2.3961565" z3="6.3508245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44919738" y3="-2.43552166" z3="7.36429698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37376484" y3="-0.26759504" z3="7.10227633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.34531119" y3="0.79037755" z3="6.81855766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.82537871" y3="2.34709306" z3="7.98984664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.65339505" y3="1.91779788" z3="6.98822638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70642536" y3="3.4398164" z3="7.90392298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.875994" y3="2.14441814" z3="8.26458039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86126663" y3="1.77433612" z3="9.02786475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.82104969" y3="1.94783525" z3="8.70024382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97355003" y3="2.33389045" z3="9.97366751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06320954" y3="0.29120244" z3="9.34158212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02680738" y3="0.16213263" z3="9.87521885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.28813586" y3="-0.07788435" z3="10.03304812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16306584" y3="-0.67797033" z3="8.18163977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05297026" y3="-1.92003082" z3="8.42622562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.87555283" y3="-0.36484572" z3="7.38845756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1182,-1.2704,1.1127;-2.0907,-.8805,1.1908;-3.5194,-.971,.13;-3.0631,-2.3763,1.1287;-3.9876,-.7572,2.253;-5.0216,-1.1299,2.1285;-4.057,.3404,2.2053;-3.4697,-1.1722,3.6293;-2.4376,-.8041,3.7684;-3.422,-2.2729,3.6952;-4.3399,-.6493,4.7787;-5.3845,-1.0226,4.6527;-4.3786,.4457,4.7611;-3.8356,-1.1316,6.1091;-2.3483,-.7075,8.1228;-2.7066,-1.6072,8.6527;-2.234,.0829,8.8868;-.979,-.9948,7.4966;-.6415,-.1016,6.939;-1.0901,-1.8069,6.7531;.0696,-1.3957,8.5345;-.3292,-2.2371,9.1318;.2185,-.5588,9.2454;1.423,-1.8054,7.9469;1.2782,-2.673,7.2755;2.0702,-2.1605,8.7695;2.146,-.6922,7.1895;3.1464,-1.0213,6.8598;1.5895,-.3786,6.2889;2.2796,.2,7.8286;-3.9693,-2.3962,6.3508;-4.4492,-2.4355,7.3643;-3.3738,-.2676,7.1023;-3.3453,.7904,6.8186;-5.8254,2.3471,7.9898;-5.6534,1.9178,6.9882;-5.7064,3.4398,7.9039;-6.876,2.1444,8.2646;-4.8613,1.7743,9.0279;-3.821,1.9478,8.7002;-4.9736,2.3339,9.9737;-5.0632,.2912,9.3416;-6.0268,.1621,9.8752;-4.2881,-.0779,10.033;-5.1631,-.678,8.1816;-5.053,-1.92,8.4262;-5.8756,-.3648,7.3885;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264608004114</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.014652932989 0.002373726914 0.033014654393 0.008421604768</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112954262 -0.009784482 0.000208618 0.000219459 0.000276820 0.000649419 0.000889179 0.001313777 0.001619777 0.001672769 0.002823741 0.003506716 0.004022048 0.004305812 0.005282357 0.006172874 0.007453671 0.007535601 0.008892310 0.010440171 0.011430018 0.011564798 0.014480648 0.016355753 0.017525278 0.019849033 0.021959619 0.025583727 0.026175395 0.030699501 0.032119746 0.033300218 0.036971149 0.038708980 0.041315736 0.042762618 0.046862455 0.047059758 0.050345242 0.052098400 0.052959669 0.053026407 0.053945230 0.054485484 0.057070469 0.057775772 0.058333563 0.059832404 0.065396230 0.067487135 0.068602061 0.071511975 0.075573776 0.076629036 0.078186138 0.080657161 0.081374185 0.082799006 0.086001979 0.092802222 0.095399170 0.096048547 0.105763322 0.107706225 0.109966552 0.112795161 0.113603096 0.117511332 0.117981303 0.120515682 0.126480087 0.134788174 0.138672406 0.140870203 0.143467945 0.149649925 0.158303030 0.161332628 0.163871436 0.167002427 0.172364115 0.173482281 0.180060287 0.195132757 0.201845025 0.206569275 0.212745348 0.222017377 0.230818624 0.238021501 0.255016570 0.286130134 0.302976030 0.318612608 0.343557235 0.377113671 0.402548836 0.429923386 0.493194926 0.526531904 0.541348135 0.603540442 0.614497487 0.630394110 0.654007641 0.714344503 0.754645871 0.763531285 0.769951932 0.774122931 0.778510318 0.782837354 0.793904990 0.799450932 0.799909717 0.805158850 0.818511803 0.825499560 0.836645760 0.845204287 0.859806596 0.862389377 0.873037710 0.878673694 0.896868274 0.904884107 0.908629959 0.914182136 0.920161792 0.936623817 0.939298934 0.958165563 1.046504448 1.071604943 1.294104900</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13683961" y3="-1.28579071" z3="1.10663487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.09148694" y3="-0.9134941" z3="1.17783333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.54126423" y3="-0.97251419" z3="0.1276211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.0933323" y3="-2.38950066" z3="1.11753046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.99673972" y3="-0.75803929" z3="2.25098324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.03582276" y3="-1.11854899" z3="2.13116199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04159352" y3="0.35165666" z3="2.19621101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4799386" y3="-1.17484549" z3="3.62633073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4390613" y3="-0.81551499" z3="3.75324629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.44214205" y3="-2.27621284" z3="3.6941312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.3460547" y3="-0.64325906" z3="4.77819436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37258686" y3="-1.01333478" z3="4.64992455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35843553" y3="0.46628503" z3="4.75714404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83325258" y3="-1.12909195" z3="6.10552356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34722827" y3="-0.71018559" z3="8.12230214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70475017" y3="-1.61148842" z3="8.64835966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23590349" y3="0.07757815" z3="8.88910316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97580775" y3="-0.99329955" z3="7.49885896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63817056" y3="-0.097572" z3="6.94611417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.08410588" y3="-1.80204575" z3="6.75186746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07009556" y3="-1.39781905" z3="8.53780428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32859751" y3="-2.24327365" z3="9.12883637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21496719" y3="-0.56502055" z3="9.25386767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.42656806" y3="-1.80104769" z3="7.95242006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.28572942" y3="-2.66428302" z3="7.27497725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07132983" y3="-2.16050717" z3="8.77482085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15020567" y3="-0.68138293" z3="7.2053679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.15270141" y3="-1.00632277" z3="6.87741993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5966514" y3="-0.36299787" z3="6.30502365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27971965" y3="0.20669583" z3="7.85054152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96282132" y3="-2.39519488" z3="6.34468664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44702618" y3="-2.43566011" z3="7.35664857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37047322" y3="-0.26803128" z3="7.10090729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.34072133" y3="0.79131247" z3="6.8204394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.82090793" y3="2.34679895" z3="7.99249674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.64948234" y3="1.9170562" z3="6.99126291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69806552" y3="3.43866748" z3="7.90549794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.8720039" y3="2.14957575" z3="8.26634527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.85922117" y3="1.77066502" z3="9.03029201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8186179" y3="1.9430905" z3="8.70506196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97205408" y3="2.3285148" z3="9.97615564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06355683" y3="0.28721276" z3="9.3389839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02881662" y3="0.15785923" z3="9.86930886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29092139" y3="-0.08488358" z3="10.03129252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16188569" y3="-0.67860921" z3="8.17619035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05393614" y3="-1.92119832" z3="8.41783415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.87182634" y3="-0.36266107" z3="7.38179198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1368,-1.2858,1.1066;-2.0915,-.9135,1.1778;-3.5413,-.9725,.1276;-3.0933,-2.3895,1.1175;-3.9967,-.758,2.251;-5.0358,-1.1185,2.1312;-4.0416,.3517,2.1962;-3.4799,-1.1748,3.6263;-2.4391,-.8155,3.7532;-3.4421,-2.2762,3.6941;-4.3461,-.6433,4.7782;-5.3726,-1.0133,4.6499;-4.3584,.4663,4.7571;-3.8333,-1.1291,6.1055;-2.3472,-.7102,8.1223;-2.7048,-1.6115,8.6484;-2.2359,.0776,8.8891;-.9758,-.9933,7.4989;-.6382,-.0976,6.9461;-1.0841,-1.802,6.7519;.0701,-1.3978,8.5378;-.3286,-2.2433,9.1288;.215,-.565,9.2539;1.4266,-1.801,7.9524;1.2857,-2.6643,7.275;2.0713,-2.1605,8.7748;2.1502,-.6814,7.2054;3.1527,-1.0063,6.8774;1.5967,-.363,6.305;2.2797,.2067,7.8505;-3.9628,-2.3952,6.3447;-4.447,-2.4357,7.3566;-3.3705,-.268,7.1009;-3.3407,.7913,6.8204;-5.8209,2.3468,7.9925;-5.6495,1.9171,6.9913;-5.6981,3.4387,7.9055;-6.872,2.1496,8.2663;-4.8592,1.7707,9.0303;-3.8186,1.9431,8.7051;-4.9721,2.3285,9.9762;-5.0636,.2872,9.339;-6.0288,.1579,9.8693;-4.2909,-.0849,10.0313;-5.1619,-.6786,8.1762;-5.0539,-1.9212,8.4178;-5.8718,-.3627,7.3818;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264638306220</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011218173564 0.002100338330 0.033784382120 0.008422170440</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112953734 -0.007787839 0.000208791 0.000220480 0.000277528 0.000661005 0.000895204 0.001322443 0.001619996 0.001673204 0.002840011 0.003507704 0.004060941 0.004770087 0.005290320 0.006227732 0.007521364 0.007567047 0.008969392 0.010453075 0.011562558 0.011781023 0.014514756 0.016375736 0.017622609 0.019864224 0.021959105 0.025580934 0.026173876 0.030699422 0.032127994 0.033300143 0.037017295 0.038710187 0.041324354 0.042770672 0.046865316 0.047064721 0.050345134 0.052097174 0.052964646 0.053192042 0.053958434 0.054500530 0.057064559 0.057776254 0.058410146 0.060086311 0.065377796 0.067486132 0.069112514 0.071714403 0.075604557 0.076978297 0.078236673 0.080699234 0.081637453 0.082801447 0.086845531 0.092839856 0.095714539 0.096591145 0.105802804 0.107734138 0.109951544 0.112796602 0.113603987 0.117598785 0.118086259 0.120666968 0.126471287 0.135095261 0.139206997 0.142352648 0.144090893 0.150337242 0.159413323 0.161758855 0.163887498 0.167034834 0.172780229 0.174245891 0.180766887 0.195512434 0.204398630 0.207325204 0.213585312 0.223033590 0.230860617 0.238743767 0.255812318 0.286660004 0.303544282 0.319475248 0.343701476 0.377424659 0.402666081 0.430042443 0.493188816 0.526518949 0.541378435 0.603567301 0.615085079 0.630654816 0.655797654 0.714364511 0.754666733 0.763581073 0.769953647 0.774458055 0.778504986 0.782952992 0.798823230 0.799767546 0.800679025 0.805539353 0.819310172 0.825507872 0.836747863 0.845274692 0.859834828 0.862445644 0.874100565 0.885520655 0.897069631 0.904883707 0.908696297 0.914320133 0.920164492 0.936656737 0.939684923 0.966111967 1.050180340 1.071684670 1.294173840</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.15280436" y3="-1.29941566" z3="1.09420237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.12527132" y3="-0.92775237" z3="1.16394242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.55832266" y3="-0.98841317" z3="0.11697367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.11849218" y3="-2.40193502" z3="1.11171726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00126872" y3="-0.75605889" z3="2.24585339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.04278118" y3="-1.10840236" z3="2.13463848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04436576" y3="0.34435147" z3="2.1892538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4800365" y3="-1.1748141" z3="3.61973778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43816972" y3="-0.82716426" z3="3.74580745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.45796323" y3="-2.27977396" z3="3.69003078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.33286595" y3="-0.63239935" z3="4.77336776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37607087" y3="-0.98940424" z3="4.65283572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34690616" y3="0.46712833" z3="4.75386813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82660144" y3="-1.12415684" z3="6.10064896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34563433" y3="-0.71259251" z3="8.1225327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70444134" y3="-1.61679774" z3="8.64356342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23728224" y3="0.07210642" z3="8.89296557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97234005" y3="-0.99217168" z3="7.50187567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63363786" y3="-0.09355271" z3="6.9543525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07777134" y3="-1.79755849" z3="6.75079767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07077424" y3="-1.40056488" z3="8.54197003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32813013" y3="-2.25031789" z3="9.12645984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21103008" y3="-0.57167736" z3="9.26331252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.43021798" y3="-1.79724588" z3="7.95921353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.29372116" y3="-2.65589821" z3="7.27501337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07251305" y3="-2.16127495" z3="8.78131578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15465294" y3="-0.67106705" z3="7.22317602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.15904227" y3="-0.99173005" z3="6.89706051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.60402865" y3="-0.34727987" z3="6.32310214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27979812" y3="0.21262056" z3="7.87539415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95934861" y3="-2.39069141" z3="6.33536773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44534025" y3="-2.43492993" z3="7.34656434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.36637456" y3="-0.26650836" z3="7.10015863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33566964" y3="0.79346884" z3="6.82280391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.81492151" y3="2.34801417" z3="7.99376377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.63850534" y3="1.92475788" z3="6.98758181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.68947113" y3="3.44284078" z3="7.9162728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.86882792" y3="2.14797244" z3="8.26249335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.85689556" y3="1.76617443" z3="9.03225474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.81530748" y3="1.93831864" z3="8.70958972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97090672" y3="2.32088446" z3="9.98036211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06382059" y3="0.28251061" z3="9.33637708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03041724" y3="0.1537269" z3="9.86387199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2932938" y3="-0.09249306" z3="10.02939891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16053909" y3="-0.67899588" z3="8.17041271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05412035" y3="-1.92349817" z3="8.40730801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.86834539" y3="-0.35900235" z3="7.37578681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1528,-1.2994,1.0942;-2.1253,-.9278,1.1639;-3.5583,-.9884,.117;-3.1185,-2.4019,1.1117;-4.0013,-.7561,2.2459;-5.0428,-1.1084,2.1346;-4.0444,.3444,2.1893;-3.48,-1.1748,3.6197;-2.4382,-.8272,3.7458;-3.458,-2.2798,3.69;-4.3329,-.6324,4.7734;-5.3761,-.9894,4.6528;-4.3469,.4671,4.7539;-3.8266,-1.1242,6.1006;-2.3456,-.7126,8.1225;-2.7044,-1.6168,8.6436;-2.2373,.0721,8.893;-.9723,-.9922,7.5019;-.6336,-.0936,6.9544;-1.0778,-1.7976,6.7508;.0708,-1.4006,8.542;-.3281,-2.2503,9.1265;.211,-.5717,9.2633;1.4302,-1.7972,7.9592;1.2937,-2.6559,7.275;2.0725,-2.1613,8.7813;2.1547,-.6711,7.2232;3.159,-.9917,6.8971;1.604,-.3473,6.3231;2.2798,.2126,7.8754;-3.9593,-2.3907,6.3354;-4.4453,-2.4349,7.3466;-3.3664,-.2665,7.1002;-3.3357,.7935,6.8228;-5.8149,2.348,7.9938;-5.6385,1.9248,6.9876;-5.6895,3.4428,7.9163;-6.8688,2.148,8.2625;-4.8569,1.7662,9.0323;-3.8153,1.9383,8.7096;-4.9709,2.3209,9.9804;-5.0638,.2825,9.3364;-6.0304,.1537,9.8639;-4.2933,-.0925,10.0294;-5.1605,-.679,8.1704;-5.0541,-1.9235,8.4073;-5.8683,-.359,7.3758;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264656751608</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011402857903 0.001929142318 0.037736208395 0.008420994746</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112953115 -0.007528668 0.000214675 0.000234407 0.000278753 0.000667390 0.000900144 0.001338448 0.001624908 0.001673351 0.002841173 0.003507592 0.004065132 0.004846913 0.005290537 0.006323172 0.007527983 0.007647024 0.009029565 0.010467321 0.011562900 0.012262513 0.014548866 0.016387424 0.017614470 0.019864780 0.021966557 0.025606152 0.026181522 0.030699290 0.032130118 0.033300326 0.037112673 0.038712573 0.041340371 0.042769341 0.046869109 0.047070242 0.050346844 0.052127246 0.052964792 0.053172988 0.054030741 0.054503201 0.057065048 0.057776612 0.058637738 0.060447528 0.065436421 0.067497216 0.069281303 0.071821486 0.075603772 0.077108835 0.078287139 0.081013933 0.081623360 0.082843776 0.088247860 0.092872387 0.095733249 0.096737584 0.105800374 0.107735890 0.110023791 0.112799048 0.113606891 0.117615908 0.118090795 0.120937315 0.126598590 0.135330630 0.139414648 0.142984499 0.146126006 0.150996127 0.160010257 0.163756638 0.165051972 0.167449341 0.172888118 0.175025496 0.181097867 0.195605897 0.204879331 0.207958158 0.213705719 0.223686485 0.230873861 0.239073829 0.256002623 0.286770821 0.303741302 0.319838763 0.343838039 0.377671810 0.403011836 0.430195234 0.493325008 0.526859199 0.541459065 0.603695929 0.616534014 0.630994254 0.656786521 0.714368035 0.754666474 0.763580672 0.769954214 0.774493605 0.778691307 0.783254025 0.799341774 0.799899398 0.804679205 0.811249839 0.820006029 0.825522501 0.836807994 0.845274840 0.859876328 0.862443757 0.874341544 0.892507903 0.897076221 0.904949763 0.908769596 0.914335147 0.920168504 0.936656736 0.940126602 0.968694486 1.051611574 1.071684530 1.294171556</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.17798967" y3="-1.30648445" z3="1.09104184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.11900912" y3="-0.95596931" z3="1.14389546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.58068712" y3="-0.99751671" z3="0.11258177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.15622838" y3="-2.41084906" z3="1.10925469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01156431" y3="-0.75648995" z3="2.24143155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.06260219" y3="-1.0929266" z3="2.1334178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0372689" y3="0.3501506" z3="2.18652814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48644527" y3="-1.18112119" z3="3.6125876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43897782" y3="-0.84236317" z3="3.73220856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.465046" y3="-2.27846276" z3="3.68203534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.32856443" y3="-0.62932048" z3="4.77142167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37384822" y3="-0.97508555" z3="4.65538123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32629111" y3="0.47527968" z3="4.74948524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82106993" y3="-1.12171382" z3="6.09707374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34437983" y3="-0.71501713" z3="8.12247909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70436532" y3="-1.62180075" z3="8.63847144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23917452" y3="0.06640914" z3="8.89702354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96875249" y3="-0.99030285" z3="7.50477813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62903687" y3="-0.0887783" z3="6.96241997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07103439" y3="-1.79242676" z3="6.74954982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07160393" y3="-1.40239449" z3="8.54632008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32769784" y3="-2.25651879" z3="9.12445038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20745661" y3="-0.57729941" z3="9.2730145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.43385074" y3="-1.79281092" z3="7.96588649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.30170826" y3="-2.64725909" z3="7.27580645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07389112" y3="-2.16090563" z3="8.78800287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15854825" y3="-0.66075697" z3="7.23970755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.16465832" y3="-0.97751054" z3="6.91515019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.61064235" y3="-0.3320849" z3="6.33965105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27944414" y3="0.21883151" z3="7.8979257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95567916" y3="-2.38810766" z3="6.32949855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44411126" y3="-2.43372136" z3="7.33858752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.36214775" y3="-0.26612614" z3="7.0983688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33038125" y3="0.79416451" z3="6.82329354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.80903391" y3="2.34941034" z3="7.99460787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.63417953" y3="1.92635501" z3="6.99103149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.68240861" y3="3.44186796" z3="7.91724821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.86256624" y3="2.15161805" z3="8.26164079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.85440602" y3="1.76307901" z3="9.03365324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.81133686" y3="1.93500684" z3="8.71460319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97078376" y3="2.31442213" z3="9.98381861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06432742" y3="0.27835131" z3="9.33273411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03235018" y3="0.148576" z3="9.85794053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29600035" y3="-0.09994451" z3="10.02663203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15945968" y3="-0.68017638" z3="8.16424911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05464466" y3="-1.92406631" z3="8.39924582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.86543737" y3="-0.35787287" z3="7.36921656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.178,-1.3065,1.091;-2.119,-.956,1.1439;-3.5807,-.9975,.1126;-3.1562,-2.4108,1.1093;-4.0116,-.7565,2.2414;-5.0626,-1.0929,2.1334;-4.0373,.3502,2.1865;-3.4864,-1.1811,3.6126;-2.439,-.8424,3.7322;-3.465,-2.2785,3.682;-4.3286,-.6293,4.7714;-5.3738,-.9751,4.6554;-4.3263,.4753,4.7495;-3.8211,-1.1217,6.0971;-2.3444,-.715,8.1225;-2.7044,-1.6218,8.6385;-2.2392,.0664,8.897;-.9688,-.9903,7.5048;-.629,-.0888,6.9624;-1.071,-1.7924,6.7495;.0716,-1.4024,8.5463;-.3277,-2.2565,9.1245;.2075,-.5773,9.273;1.4339,-1.7928,7.9659;1.3017,-2.6473,7.2758;2.0739,-2.1609,8.788;2.1585,-.6608,7.2397;3.1647,-.9775,6.9152;1.6106,-.3321,6.3397;2.2794,.2188,7.8979;-3.9557,-2.3881,6.3295;-4.4441,-2.4337,7.3386;-3.3621,-.2661,7.0984;-3.3304,.7942,6.8233;-5.809,2.3494,7.9946;-5.6342,1.9264,6.991;-5.6824,3.4419,7.9172;-6.8626,2.1516,8.2616;-4.8544,1.7631,9.0337;-3.8113,1.935,8.7146;-4.9708,2.3144,9.9838;-5.0643,.2784,9.3327;-6.0324,.1486,9.8579;-4.296,-.0999,10.0266;-5.1595,-.6802,8.1642;-5.0546,-1.9241,8.3992;-5.8654,-.3579,7.3692;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264628916665</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009180405764 0.002052927850 0.034264722913 0.008421306114</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112954833 -0.008385421 0.000229962 0.000234703 0.000280454 0.000674517 0.000903592 0.001337957 0.001627427 0.001676013 0.002842975 0.003508249 0.004073492 0.004892225 0.005330151 0.006338005 0.007529884 0.007659090 0.009095353 0.010476196 0.011579131 0.012944592 0.014550708 0.016453014 0.017613904 0.019873354 0.021973514 0.025635432 0.026181032 0.030699222 0.032131293 0.033300294 0.037165167 0.038730702 0.041341479 0.042781115 0.046868632 0.047069431 0.050351465 0.052169351 0.052967459 0.053435508 0.054339786 0.054653048 0.057061777 0.057781056 0.058622888 0.060424256 0.065702236 0.067551978 0.069297615 0.071845482 0.075604277 0.077128182 0.078310525 0.081235193 0.082311374 0.083532334 0.090228024 0.093121247 0.095732035 0.096737534 0.105819927 0.107790608 0.110142672 0.112802993 0.113607743 0.117617520 0.118089572 0.121095369 0.126765148 0.135444492 0.139499875 0.143115891 0.147461304 0.151278330 0.159998731 0.163789003 0.166674316 0.171683184 0.173104400 0.177652221 0.181464397 0.195634879 0.204972148 0.208325873 0.213736787 0.224050490 0.230862290 0.239097652 0.255938675 0.286768024 0.303790779 0.319935134 0.343910887 0.377921808 0.403132747 0.430409379 0.493722490 0.527300248 0.541806187 0.603825574 0.617755417 0.631143857 0.656836944 0.714381847 0.754669114 0.763623046 0.769954107 0.774837676 0.778934973 0.784261457 0.799350673 0.799967892 0.804968606 0.817088565 0.824775548 0.826020822 0.836867009 0.845307310 0.859902579 0.862455389 0.874461876 0.896906838 0.899755535 0.905381553 0.909777255 0.917205903 0.920562592 0.937069522 0.940196875 0.968847062 1.051632122 1.071778556 1.294194208</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.18939682" y3="-1.31795357" z3="1.08197713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.15327385" y3="-0.97130241" z3="1.14465025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.60244147" y3="-0.99716896" z3="0.10786983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.18514941" y3="-2.42591669" z3="1.10124412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01720373" y3="-0.75736372" z3="2.23565313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.06299764" y3="-1.08871844" z3="2.1324944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03529352" y3="0.34649517" z3="2.17563219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49151942" y3="-1.18218505" z3="3.60566063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44317246" y3="-0.85325327" z3="3.71960011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.4913983" y3="-2.29006252" z3="3.67976075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.32465732" y3="-0.62032695" z3="4.76664123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3666572" y3="-0.96037276" z3="4.65427136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31154383" y3="0.48390839" z3="4.74309737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.81611759" y3="-1.1176262" z3="6.091591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34275974" y3="-0.71766227" z3="8.12215474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70263061" y3="-1.62656117" z3="8.6336013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24084253" y3="0.06068632" z3="8.90000032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96481868" y3="-0.98841122" z3="7.50768526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62426649" y3="-0.08380217" z3="6.97099419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06383802" y3="-1.78675419" z3="6.7480205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07234207" y3="-1.40508668" z3="8.55076646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32754327" y3="-2.26360667" z3="9.12214098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20425221" y3="-0.58436478" z3="9.28340909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.43758083" y3="-1.78907816" z3="7.9729498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.30941729" y3="-2.63875289" z3="7.27573907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07476328" y3="-2.1622441" z3="8.79541499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16389777" y3="-0.64994788" z3="7.25794428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.17195577" y3="-0.96255313" z3="6.93522463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.61926241" y3="-0.31559824" z3="6.35765979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28073886" y3="0.22509629" z3="7.92347136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95010606" y3="-2.38517958" z3="6.32044116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44223445" y3="-2.43242421" z3="7.32894543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35794107" y3="-0.26539681" z3="7.09700352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.32436131" y3="0.79624874" z3="6.8255224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.80329883" y3="2.34998209" z3="7.99680545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.627955" y3="1.92749297" z3="6.99237822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67311714" y3="3.44231016" z3="7.91989467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.85758846" y3="2.15638222" z3="8.26278702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.85134874" y3="1.75994981" z3="9.03589571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.80769582" y3="1.93090861" z3="8.71929005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96823125" y3="2.30942769" z3="9.98625879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06418157" y3="0.27449695" z3="9.32966368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03395741" y3="0.14418383" z3="9.85157859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29826339" y3="-0.10712283" z3="10.02433189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15758069" y3="-0.68045769" z3="8.1574502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05522203" y3="-1.92586661" z3="8.38880239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.86108944" y3="-0.35511014" z3="7.36098238">
                           <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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1894,-1.318,1.082;-2.1533,-.9713,1.1447;-3.6024,-.9972,.1079;-3.1851,-2.4259,1.1012;-4.0172,-.7574,2.2357;-5.063,-1.0887,2.1325;-4.0353,.3465,2.1756;-3.4915,-1.1822,3.6057;-2.4432,-.8533,3.7196;-3.4914,-2.2901,3.6798;-4.3247,-.6203,4.7666;-5.3667,-.9604,4.6543;-4.3115,.4839,4.7431;-3.8161,-1.1176,6.0916;-2.3428,-.7177,8.1222;-2.7026,-1.6266,8.6336;-2.2408,.0607,8.9;-.9648,-.9884,7.5077;-.6243,-.0838,6.971;-1.0638,-1.7868,6.748;.0723,-1.4051,8.5508;-.3275,-2.2636,9.1221;.2043,-.5844,9.2834;1.4376,-1.7891,7.9729;1.3094,-2.6388,7.2757;2.0748,-2.1622,8.7954;2.1639,-.6499,7.2579;3.172,-.9626,6.9352;1.6193,-.3156,6.3577;2.2807,.2251,7.9235;-3.9501,-2.3852,6.3204;-4.4422,-2.4324,7.3289;-3.3579,-.2654,7.097;-3.3244,.7962,6.8255;-5.8033,2.35,7.9968;-5.628,1.9275,6.9924;-5.6731,3.4423,7.9199;-6.8576,2.1564,8.2628;-4.8513,1.7599,9.0359;-3.8077,1.9309,8.7193;-4.9682,2.3094,9.9863;-5.0642,.2745,9.3297;-6.034,.1442,9.8516;-4.2983,-.1071,10.0243;-5.1576,-.6805,8.1575;-5.0552,-1.9259,8.3888;-5.8611,-.3551,7.361;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264610359728</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.015726593121 0.002204412398 0.028828339607 0.008421980145</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112954321 -0.009145892 0.000232817 0.000247147 0.000282259 0.000684865 0.000915441 0.001355468 0.001627749 0.001680824 0.002851891 0.003515239 0.004112165 0.005014325 0.005417382 0.006349302 0.007529872 0.007668681 0.009102685 0.010476030 0.011616252 0.013385451 0.014550264 0.016600720 0.017665683 0.019873943 0.021975367 0.025632253 0.026189399 0.030699107 0.032138783 0.033300631 0.037164494 0.038736140 0.041342845 0.042800147 0.046870654 0.047072752 0.050354727 0.052166453 0.052967110 0.053560576 0.054408317 0.054849299 0.057063037 0.057803350 0.058836922 0.060970151 0.066184306 0.067726392 0.069305957 0.071859679 0.075604289 0.077139276 0.078327467 0.081264010 0.082496649 0.085020452 0.092338802 0.094686724 0.095821038 0.096745780 0.105914257 0.107913872 0.110497778 0.112813931 0.113615592 0.117680780 0.118174603 0.121134449 0.126870820 0.135471406 0.139525652 0.143161024 0.147784246 0.151255269 0.160175633 0.163798352 0.166811155 0.172805820 0.174077816 0.181041455 0.186002358 0.195646671 0.204997195 0.208492832 0.213822214 0.224346142 0.230865656 0.239155263 0.256594091 0.286792504 0.303784183 0.319938406 0.343953745 0.378140953 0.403130840 0.430635463 0.494268282 0.527399474 0.542179974 0.603851093 0.617842796 0.631142651 0.657020364 0.714401840 0.754683990 0.763689132 0.769956807 0.775273002 0.779052096 0.785215500 0.799355427 0.800041492 0.804996618 0.817132024 0.825496743 0.831556282 0.837074486 0.845312330 0.859901701 0.862453773 0.874491440 0.896902890 0.901384401 0.905641415 0.910279820 0.919800501 0.927881011 0.939834801 0.945651615 0.969379864 1.052230278 1.071935522 1.294201797</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.21670019" y3="-1.33191226" z3="1.0726792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.15630805" y3="-1.00013075" z3="1.11968881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.62154861" y3="-1.01041449" z3="0.09975662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.20890697" y3="-2.42829242" z3="1.09133201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0260922" y3="-0.75686963" z3="2.23416924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.0864396" y3="-1.0738725" z3="2.14205825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03035483" y3="0.34826455" z3="2.17060205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49842108" y3="-1.18446353" z3="3.60168996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43940691" y3="-0.86637636" z3="3.70735331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.49917265" y3="-2.28286015" z3="3.6756213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.31657751" y3="-0.61433625" z3="4.76435312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3744567" y3="-0.93890893" z3="4.65835253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.30020051" y3="0.4849307" z3="4.74123567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.80983453" y3="-1.11541303" z3="6.08815347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34119633" y3="-0.72001447" z3="8.1219393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.701474" y3="-1.63143001" z3="8.62879133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24263017" y3="0.05562184" z3="8.90261346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96129323" y3="-0.98707423" z3="7.51064773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62037072" y3="-0.08001892" z3="6.9789354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.05708106" y3="-1.78221394" z3="6.74758944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07308358" y3="-1.40698346" z3="8.55482885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32678521" y3="-2.26894717" z3="9.12023134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20047698" y3="-0.58998212" z3="9.29174466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44139179" y3="-1.78493213" z3="7.98019492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.31743013" y3="-2.6301521" z3="7.27736927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07603088" y3="-2.16218046" z3="8.80227014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16832244" y3="-0.64020827" z3="7.2758222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.17824322" y3="-0.94885521" z3="6.95509427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.6265642" y3="-0.30082505" z3="6.37613617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28116116" y3="0.23045792" z3="7.94726595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94577944" y3="-2.38317184" z3="6.31345264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44034519" y3="-2.43242014" z3="7.32059934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35394533" y3="-0.26528172" z3="7.09570202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.31944697" y3="0.79619742" z3="6.82596441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.79792614" y3="2.35051354" z3="7.99744468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.62036674" y3="1.93190212" z3="6.99039214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.66484698" y3="3.44427004" z3="7.92661024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.85389403" y3="2.15674004" z3="8.26051412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84888514" y3="1.7555613" z3="9.03660159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.80459758" y3="1.92569748" z3="8.72200061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96637524" y3="2.30270337" z3="9.98850968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06420321" y3="0.27012439" z3="9.32634466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03509193" y3="0.14059906" z3="9.84572651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30032066" y3="-0.11406949" z3="10.02167814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15610326" y3="-0.68125313" z3="8.15150717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05530633" y3="-1.92790297" z3="8.37899357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.85750319" y3="-0.35247936" z3="7.35479035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2167,-1.3319,1.0727;-2.1563,-1.0001,1.1197;-3.6215,-1.0104,.0998;-3.2089,-2.4283,1.0913;-4.0261,-.7569,2.2342;-5.0864,-1.0739,2.1421;-4.0304,.3483,2.1706;-3.4984,-1.1845,3.6017;-2.4394,-.8664,3.7074;-3.4992,-2.2829,3.6756;-4.3166,-.6143,4.7644;-5.3745,-.9389,4.6584;-4.3002,.4849,4.7412;-3.8098,-1.1154,6.0882;-2.3412,-.72,8.1219;-2.7015,-1.6314,8.6288;-2.2426,.0556,8.9026;-.9613,-.9871,7.5106;-.6204,-.08,6.9789;-1.0571,-1.7822,6.7476;.0731,-1.407,8.5548;-.3268,-2.2689,9.1202;.2005,-.59,9.2917;1.4414,-1.7849,7.9802;1.3174,-2.6302,7.2774;2.076,-2.1622,8.8023;2.1683,-.6402,7.2758;3.1782,-.9489,6.9551;1.6266,-.3008,6.3761;2.2812,.2305,7.9473;-3.9458,-2.3832,6.3135;-4.4403,-2.4324,7.3206;-3.3539,-.2653,7.0957;-3.3194,.7962,6.826;-5.7979,2.3505,7.9974;-5.6204,1.9319,6.9904;-5.6648,3.4443,7.9266;-6.8539,2.1567,8.2605;-4.8489,1.7556,9.0366;-3.8046,1.9257,8.722;-4.9664,2.3027,9.9885;-5.0642,.2701,9.3263;-6.0351,.1406,9.8457;-4.3003,-.1141,10.0217;-5.1561,-.6813,8.1515;-5.0553,-1.9279,8.379;-5.8575,-.3525,7.3548;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264589433919</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.015672569874 0.002370642258 0.046431728610 0.008422006226</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112954080 -0.009703022 0.000232811 0.000246653 0.000282784 0.000684725 0.000915427 0.001357042 0.001634389 0.001681279 0.002852011 0.003514295 0.004128198 0.005032083 0.005447676 0.006368944 0.007536146 0.007685988 0.009129950 0.010476221 0.011618797 0.013393719 0.014549494 0.016661079 0.017919723 0.019941968 0.021976051 0.025661378 0.026190338 0.030699784 0.032139229 0.033300691 0.037190106 0.038736135 0.041344201 0.042805375 0.046870317 0.047071579 0.050362474 0.052195849 0.052967005 0.053551223 0.054405547 0.055044933 0.057064696 0.057808668 0.059107855 0.062321995 0.066636416 0.068076774 0.069463132 0.071945240 0.075610453 0.077181145 0.078346388 0.081286645 0.082516123 0.086001061 0.092711653 0.095625087 0.096634001 0.097621141 0.106128009 0.108014657 0.111240495 0.112826715 0.113687040 0.117809803 0.119811882 0.121130442 0.126883998 0.135469115 0.139522881 0.143161021 0.147764177 0.151638185 0.160855162 0.163841897 0.166861410 0.172914234 0.174832265 0.181408484 0.192178013 0.195651214 0.205056326 0.208634408 0.213957033 0.224578778 0.230917876 0.239330936 0.258534246 0.286907121 0.303799850 0.319938648 0.343987368 0.378214241 0.403190226 0.430771737 0.494595868 0.527397890 0.542323475 0.603852573 0.618080546 0.631273107 0.657350108 0.715066241 0.754704123 0.763715625 0.769961802 0.775545964 0.779100878 0.785444051 0.799362418 0.800050624 0.805023292 0.818370881 0.825618387 0.834104917 0.837737632 0.846715615 0.859926277 0.862496876 0.874490907 0.896990013 0.901369602 0.905643371 0.910275463 0.919897966 0.929724400 0.939835501 0.961673967 0.975357301 1.054581413 1.072121562 1.294199960</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.2291838" y3="-1.33549746" z3="1.0677353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.17601626" y3="-1.01403341" z3="1.11091454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.63827353" y3="-1.01865573" z3="0.09371909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2553387" y3="-2.45081439" z3="1.09334422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03338124" y3="-0.75490526" z3="2.22708824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.08974088" y3="-1.06332069" z3="2.13655405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03067724" y3="0.34784242" z3="2.16689241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.5004338" y3="-1.18872058" z3="3.59340587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45102928" y3="-0.87590882" z3="3.6990648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.51330758" y3="-2.29061988" z3="3.67070975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.31379783" y3="-0.60736336" z3="4.76161801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36613153" y3="-0.92311942" z3="4.65812727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27347919" y3="0.50152814" z3="4.73594121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.80557963" y3="-1.11230415" z3="6.08330188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33984808" y3="-0.72309571" z3="8.12135955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7010172" y3="-1.63722597" z3="8.62320645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24453135" y3="0.04932122" z3="8.90619574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95759189" y3="-0.98554018" z3="7.51318281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61595522" y3="-0.07552287" z3="6.98664571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.0497659" y3="-1.77749701" z3="6.7461334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07403284" y3="-1.40839103" z3="8.55900662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32616567" y3="-2.27453025" z3="9.11821896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19650927" y3="-0.59483311" z3="9.30090606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44525935" y3="-1.78029249" z3="7.9875018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.32603827" y3="-2.62156436" z3="7.27923963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07753331" y3="-2.16116994" z3="8.80964959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17246535" y3="-0.63047377" z3="7.29280815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.18385912" y3="-0.93567601" z3="6.97378863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.63328375" y3="-0.28630875" z3="6.39346146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28127153" y3="0.23608018" z3="7.97003625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94136883" y3="-2.38066744" z3="6.30586076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43875332" y3="-2.43266617" z3="7.31177803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35026834" y3="-0.26536627" z3="7.0940131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.31503566" y3="0.79731529" z3="6.82746231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.79208271" y3="2.35137891" z3="7.99803639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.61520014" y3="1.93448184" z3="6.99150273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6575782" y3="3.44401922" z3="7.92941676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.84836349" y3="2.15853715" z3="8.25908119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84585737" y3="1.75167622" z3="9.03706963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.80040905" y3="1.92131352" z3="8.72508766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96473849" y3="2.29558753" z3="9.99115232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06406098" y3="0.26559746" z3="9.32232948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03638788" y3="0.13579009" z3="9.83935946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30239362" y3="-0.12152105" z3="10.01862159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15433199" y3="-0.68285025" z3="8.14521949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05533941" y3="-1.9290967" z3="8.37095719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.85432154" y3="-0.3515794" z3="7.34864628">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2292,-1.3355,1.0677;-2.176,-1.014,1.1109;-3.6383,-1.0187,.0937;-3.2553,-2.4508,1.0933;-4.0334,-.7549,2.2271;-5.0897,-1.0633,2.1366;-4.0307,.3478,2.1669;-3.5004,-1.1887,3.5934;-2.451,-.8759,3.6991;-3.5133,-2.2906,3.6707;-4.3138,-.6074,4.7616;-5.3661,-.9231,4.6581;-4.2735,.5015,4.7359;-3.8056,-1.1123,6.0833;-2.3398,-.7231,8.1214;-2.701,-1.6372,8.6232;-2.2445,.0493,8.9062;-.9576,-.9855,7.5132;-.616,-.0755,6.9866;-1.0498,-1.7775,6.7461;.074,-1.4084,8.559;-.3262,-2.2745,9.1182;.1965,-.5948,9.3009;1.4453,-1.7803,7.9875;1.326,-2.6216,7.2792;2.0775,-2.1612,8.8096;2.1725,-.6305,7.2928;3.1839,-.9357,6.9738;1.6333,-.2863,6.3935;2.2813,.2361,7.97;-3.9414,-2.3807,6.3059;-4.4388,-2.4327,7.3118;-3.3503,-.2654,7.094;-3.315,.7973,6.8275;-5.7921,2.3514,7.998;-5.6152,1.9345,6.9915;-5.6576,3.444,7.9294;-6.8484,2.1585,8.2591;-4.8459,1.7517,9.0371;-3.8004,1.9213,8.7251;-4.9647,2.2956,9.9912;-5.0641,.2656,9.3223;-6.0364,.1358,9.8394;-4.3024,-.1215,10.0186;-5.1543,-.6829,8.1452;-5.0553,-1.9291,8.371;-5.8543,-.3516,7.3486;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264564221397</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.015076223888 0.002390712520 0.028699401329 0.008421172947</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112953022 -0.010385662 0.000241878 0.000271769 0.000286610 0.000704241 0.000928572 0.001378472 0.001668135 0.001681415 0.002851453 0.003542633 0.004127781 0.005035293 0.005474005 0.006368805 0.007536667 0.007686031 0.009299788 0.010476234 0.011646636 0.013547770 0.014549050 0.016658071 0.018025678 0.019996921 0.021977330 0.025690822 0.026241962 0.030703259 0.032141050 0.033302160 0.037235622 0.038740495 0.041344246 0.042814011 0.046886260 0.047093361 0.050378152 0.052242901 0.052968801 0.053556648 0.054427507 0.056951913 0.057215320 0.057843658 0.059548718 0.063276940 0.066724794 0.068171798 0.070089894 0.072289872 0.075621566 0.077261109 0.078358840 0.081302399 0.082518331 0.086740327 0.092769776 0.095626353 0.096607446 0.097882432 0.106237683 0.108028541 0.111399309 0.112824960 0.113719498 0.117835480 0.121071593 0.123766155 0.126949223 0.135511983 0.139547628 0.143168748 0.148033415 0.152579011 0.162773581 0.163936191 0.167041637 0.172960933 0.175784172 0.182000543 0.195639089 0.196456686 0.205278785 0.208775256 0.214065706 0.224828290 0.231073494 0.239446764 0.261496342 0.287226294 0.303948341 0.319941472 0.344100635 0.378210236 0.403196271 0.430795047 0.494609310 0.527441770 0.542320793 0.603904792 0.618901652 0.631356955 0.657348982 0.717413960 0.754727546 0.763715903 0.769963036 0.775568553 0.779104307 0.785523347 0.799363890 0.800072466 0.805196835 0.821436746 0.825799508 0.835121836 0.838776026 0.854220441 0.859958182 0.862999613 0.874507377 0.897105130 0.901862098 0.905833511 0.910375955 0.919924170 0.929735237 0.939907682 0.964609018 0.987132502 1.057777270 1.072232092 1.294200192</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="-3.25503539" y3="-1.35034284" z3="1.06083042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.19579641" y3="-1.03702707" z3="1.09928252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.66697293" y3="-1.02334214" z3="0.08930868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.26929749" y3="-2.44514737" z3="1.08429053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04415018" y3="-0.75834477" z3="2.22382807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10368434" y3="-1.05634733" z3="2.13746052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02492211" y3="0.34952066" z3="2.15738757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.50949156" y3="-1.18900004" z3="3.58763259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44058322" y3="-0.8920948" z3="3.68134965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.53639409" y3="-2.29356475" z3="3.66572086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.3046353" y3="-0.59971053" z3="4.75774497">
                           <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="-4.27202766" y3="0.49489387" z3="4.7317155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79930286" y3="-1.1078242" z3="6.079178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33779938" y3="-0.72587636" z3="8.12129192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2454107" y3="0.04280028" z3="8.91002939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95331385" y3="-0.98358903" z3="7.51614282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61077714" y3="-0.07029006" z3="6.99539591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.04200554" y3="-1.77177321" z3="6.74446797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07487665" y3="-1.41085327" z3="8.5639133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32612328" y3="-2.28115225" z3="9.11653577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19307296" y3="-0.60137172" z3="9.31140742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44901018" y3="-1.77667468" z3="7.99558134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.33411337" y3="-2.61342911" z3="7.28056932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07809446" y3="-2.16228568" z3="8.81861822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17804203" y3="-0.62025123" z3="7.31178885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.19119055" y3="-0.92187043" z3="6.99469446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.64238313" y3="-0.27031163" z3="6.4118962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28295292" y3="0.24178627" z3="7.9960885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93867734" y3="-2.37633233" z3="6.2978351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43782836" y3="-2.43046988" z3="7.30249695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.34503345" y3="-0.26405496" z3="7.09264659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.30807063" y3="0.79921538" z3="6.82892327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.78604729" y3="2.35213701" z3="7.99902779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.60824843" y3="1.93646296" z3="6.99198956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64940597" y3="3.44439723" z3="7.93150771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.84289923" y3="2.16183357" z3="8.25846817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84255144" y3="1.74897625" z3="9.03839978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.79623947" y3="1.91772649" z3="8.72892057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96213793" y3="2.29088513" z3="9.9929935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06393196" y3="0.26229841" z3="9.31905853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03799277" y3="0.13213943" z3="9.83297303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30470069" y3="-0.12826302" z3="10.01615098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15282584" y3="-0.68288033" z3="8.13914821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05552482" y3="-1.93040544" z3="8.3612374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.85024291" y3="-0.34924987" z3="7.34071534">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.255,-1.3503,1.0608;-2.1958,-1.037,1.0993;-3.667,-1.0233,.0893;-3.2693,-2.4451,1.0843;-4.0442,-.7583,2.2238;-5.1037,-1.0563,2.1375;-4.0249,.3495,2.1574;-3.5095,-1.189,3.5876;-2.4406,-.8921,3.6813;-3.5364,-2.2936,3.6657;-4.3046,-.5997,4.7577;-5.3615,-.909,4.661;-4.272,.4949,4.7317;-3.7993,-1.1078,6.0792;-2.3378,-.7259,8.1213;-2.6996,-1.6426,8.6177;-2.2454,.0428,8.91;-.9533,-.9836,7.5161;-.6108,-.0703,6.9954;-1.042,-1.7718,6.7445;.0749,-1.4109,8.5639;-.3261,-2.2812,9.1165;.1931,-.6014,9.3114;1.449,-1.7767,7.9956;1.3341,-2.6134,7.2806;2.0781,-2.1623,8.8186;2.178,-.6203,7.3118;3.1912,-.9219,6.9947;1.6424,-.2703,6.4119;2.283,.2418,7.9961;-3.9387,-2.3763,6.2978;-4.4378,-2.4305,7.3025;-3.345,-.2641,7.0926;-3.3081,.7992,6.8289;-5.786,2.3521,7.999;-5.6082,1.9365,6.992;-5.6494,3.4444,7.9315;-6.8429,2.1618,8.2585;-4.8426,1.749,9.0384;-3.7962,1.9177,8.7289;-4.9621,2.2909,9.993;-5.0639,.2623,9.3191;-6.038,.1321,9.833;-4.3047,-.1283,10.0162;-5.1528,-.6829,8.1391;-5.0555,-1.9304,8.3612;-5.8502,-.3492,7.3407;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264565499868</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.015138334947 0.002276781718 0.040135979999 0.008421418697</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112952834 -0.009257901 0.000241557 0.000275506 0.000292774 0.000706271 0.000934721 0.001402988 0.001676670 0.001687174 0.002850942 0.003541928 0.004139485 0.005058145 0.005541343 0.006401613 0.007539578 0.007688512 0.009418071 0.010493235 0.011714100 0.013946084 0.014571926 0.016680902 0.018030045 0.020006454 0.021977628 0.025689261 0.026419658 0.030710477 0.032142903 0.033307490 0.037245082 0.038776158 0.041346315 0.042847780 0.046904841 0.047136117 0.050390799 0.052275905 0.052969640 0.053605003 0.054438920 0.057038748 0.057730601 0.058412696 0.061227970 0.064010186 0.066719025 0.068165249 0.070658153 0.073119387 0.075636076 0.077399089 0.078364337 0.081315801 0.082518003 0.087198648 0.092766676 0.095705637 0.097310467 0.098143182 0.106232283 0.108029691 0.111449979 0.112844282 0.113718785 0.117839605 0.121084503 0.125201333 0.127538548 0.135557902 0.139577057 0.143179158 0.148124514 0.153014954 0.163781101 0.165011742 0.168166601 0.172965894 0.176932493 0.182998965 0.195646657 0.199966540 0.206001682 0.209078808 0.214283804 0.225231325 0.231771830 0.239456802 0.263205177 0.287601858 0.304171174 0.320052804 0.344517790 0.378212538 0.403201348 0.430794124 0.494657932 0.527455279 0.542461661 0.603933050 0.618963924 0.631358331 0.658821747 0.720115056 0.754734938 0.763718441 0.769962992 0.775634145 0.779118330 0.786352443 0.799365828 0.800137123 0.805397725 0.823548788 0.825989763 0.835888019 0.840315243 0.859948371 0.861646207 0.870948031 0.874608285 0.897323386 0.903101851 0.906673050 0.910715860 0.919938674 0.929747814 0.939955454 0.964709456 0.992172753 1.059753366 1.072279721 1.294232636</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.26952172" y3="-1.35676979" z3="1.05064825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.20743764" y3="-1.05861267" z3="1.08643407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.68563459" y3="-1.02638929" z3="0.08326592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30943347" y3="-2.46541743" z3="1.07453332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04686567" y3="-0.75391433" z3="2.22063321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.11950716" y3="-1.03938311" z3="2.14632323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02641773" y3="0.34526063" z3="2.15391064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.51240443" y3="-1.19493047" z3="3.58239997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45271204" y3="-0.90163198" z3="3.67517063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.54085455" y3="-2.29189568" z3="3.66196667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.30166205" y3="-0.59853272" z3="4.75343481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36886684" y3="-0.8907509" z3="4.66131886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2414875" y3="0.51062705" z3="4.72594302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79472451" y3="-1.10822867" z3="6.07423101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33658032" y3="-0.72892569" z3="8.11989856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69758475" y3="-1.64718241" z3="8.61269188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24772113" y3="0.03732691" z3="8.91081129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94965656" y3="-0.98256372" z3="7.51868799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60730523" y3="-0.06721862" z3="7.00256056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.03467542" y3="-1.76770353" z3="6.74424222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07578903" y3="-1.41222476" z3="8.56768558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32473717" y3="-2.28525642" z3="9.11502545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18963266" y3="-0.60615336" z3="9.31855379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45305236" y3="-1.77225299" z3="8.00302305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.34240251" y3="-2.60476049" z3="7.28304621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07944646" y3="-2.16155605" z3="8.82586845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18267665" y3="-0.61056637" z3="7.32957401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.19780422" y3="-0.90828055" z3="7.01475599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65004244" y3="-0.25609169" z3="6.43026347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28354687" y3="0.24723934" z3="8.01919495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93405664" y3="-2.37683486" z3="6.2914256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43587904" y3="-2.43038623" z3="7.29481738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.341726" y3="-0.26563358" z3="7.09004345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.30268976" y3="0.79770289" z3="6.82815336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.78111027" y3="2.35189921" z3="7.99937022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.60147007" y3="1.93863022" z3="6.99118713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64235692" y3="3.4447425" z3="7.93559842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.83889613" y3="2.16242264" z3="8.25645923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84022536" y3="1.7451968" z3="9.03902202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.79344934" y3="1.9129047" z3="8.73140164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96040357" y3="2.28568945" z3="9.99418162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06394717" y3="0.25845284" z3="9.31600658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03912666" y3="0.12902282" z3="9.82747648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30679824" y3="-0.13445924" z3="10.01379908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15144834" y3="-0.68381891" z3="8.13333341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05567347" y3="-1.93228821" z3="8.35233694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.84682978" y3="-0.34716596" z3="7.33464227">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2695,-1.3568,1.0506;-2.2074,-1.0586,1.0864;-3.6856,-1.0264,.0833;-3.3094,-2.4654,1.0745;-4.0469,-.7539,2.2206;-5.1195,-1.0394,2.1463;-4.0264,.3453,2.1539;-3.5124,-1.1949,3.5824;-2.4527,-.9016,3.6752;-3.5409,-2.2919,3.662;-4.3017,-.5985,4.7534;-5.3689,-.8908,4.6613;-4.2415,.5106,4.7259;-3.7947,-1.1082,6.0742;-2.3366,-.7289,8.1199;-2.6976,-1.6472,8.6127;-2.2477,.0373,8.9108;-.9497,-.9826,7.5187;-.6073,-.0672,7.0026;-1.0347,-1.7677,6.7442;.0758,-1.4122,8.5677;-.3247,-2.2853,9.115;.1896,-.6062,9.3186;1.4531,-1.7723,8.003;1.3424,-2.6048,7.283;2.0794,-2.1616,8.8259;2.1827,-.6106,7.3296;3.1978,-.9083,7.0148;1.65,-.2561,6.4303;2.2835,.2472,8.0192;-3.9341,-2.3768,6.2914;-4.4359,-2.4304,7.2948;-3.3417,-.2656,7.09;-3.3027,.7977,6.8282;-5.7811,2.3519,7.9994;-5.6015,1.9386,6.9912;-5.6424,3.4447,7.9356;-6.8389,2.1624,8.2565;-4.8402,1.7452,9.039;-3.7934,1.9129,8.7314;-4.9604,2.2857,9.9942;-5.0639,.2585,9.316;-6.0391,.129,9.8275;-4.3068,-.1345,10.0138;-5.1514,-.6838,8.1333;-5.0557,-1.9323,8.3523;-5.8468,-.3472,7.3346;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264576765686</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.012657514612 0.002094083629 0.031660491327 0.008421796968</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112951930 -0.008522129 0.000243868 0.000275497 0.000293091 0.000708156 0.000935830 0.001402287 0.001684847 0.001697208 0.002850407 0.003578698 0.004151353 0.005118826 0.005674685 0.006449104 0.007546585 0.007692217 0.009520832 0.010550046 0.011757364 0.014138954 0.014656068 0.016706472 0.018032106 0.020012553 0.021978299 0.025689128 0.026514010 0.030720240 0.032142760 0.033309634 0.037251280 0.038801058 0.041345943 0.042881189 0.046910406 0.047157299 0.050390977 0.052315207 0.052969704 0.053945407 0.054500890 0.057031505 0.057731545 0.058500732 0.062391441 0.064034096 0.066862868 0.068207221 0.070781165 0.073665845 0.075656603 0.077550574 0.078378520 0.081363349 0.082517603 0.087142652 0.092831406 0.095825736 0.097495332 0.101809504 0.106325381 0.108033175 0.112254311 0.112986625 0.113801521 0.117839565 0.121423548 0.125176370 0.127804120 0.135559704 0.139575750 0.143177014 0.148215398 0.152987040 0.163810687 0.165333440 0.170750841 0.172978583 0.177901310 0.183856182 0.195646027 0.201664193 0.207205737 0.209409352 0.214896627 0.225961643 0.233243168 0.239449504 0.264072785 0.287722501 0.304397253 0.320390719 0.345187254 0.378212081 0.403202772 0.430806618 0.494699916 0.527459296 0.542519025 0.603932054 0.619358098 0.631473892 0.661696936 0.721143654 0.754734398 0.763728000 0.769962994 0.775868098 0.779161801 0.787560525 0.799373848 0.800174730 0.805489072 0.824233122 0.826059456 0.836560425 0.845246129 0.859965470 0.862559450 0.874503356 0.881979696 0.897995041 0.904031106 0.908411207 0.911883507 0.919998611 0.930283955 0.939960332 0.965127646 0.992401808 1.059891907 1.072278157 1.294271363</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.29537022" y3="-1.3659057" z3="1.04611854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.22659211" y3="-1.07569637" z3="1.06733174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.70439951" y3="-1.04091476" z3="0.07676199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.34109396" y3="-2.46831409" z3="1.07714046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06264856" y3="-0.75603897" z3="2.21507647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.120064" y3="-1.0382854" z3="2.14001144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02106174" y3="0.35313367" z3="2.14501324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.51910439" y3="-1.19330319" z3="3.57478968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45482824" y3="-0.91050802" z3="3.66050735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.56426905" y3="-2.29725539" z3="3.65755955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.29559461" y3="-0.5853506" z3="4.75260073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.35664326" y3="-0.87371084" z3="4.66331205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.23981307" y3="0.51018364" z3="4.72415596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78877716" y3="-1.10365483" z3="6.07071625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33413096" y3="-0.73201192" z3="8.11972982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69649978" y3="-1.65384057" z3="8.60670307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24875636" y3="0.03089813" z3="8.91477034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94541445" y3="-0.9813825" z3="7.52130541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60246626" y3="-0.06320546" z3="7.01020114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.0266891" y3="-1.76352093" z3="6.74311572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07704639" y3="-1.41391721" z3="8.57225703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32428617" y3="-2.29142059" z3="9.11303775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18541724" y3="-0.61135477" z3="9.32847056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45755892" y3="-1.76788207" z3="8.01173739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.35189192" y3="-2.59634084" z3="7.28628118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.08111067" y3="-2.16093628" z3="8.83483497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18791802" y3="-0.60134996" z3="7.34860416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.2046658" y3="-0.89563166" z3="7.0362585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65832916" y3="-0.2419622" z3="6.44953037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28447543" y3="0.25222546" z3="8.04406913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92864008" y3="-2.37368745" z3="6.28282823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43451794" y3="-2.43087523" z3="7.28622797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.33709712" y3="-0.26510268" z3="7.08968558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.29743501" y3="0.79895079" z3="6.82997663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.77474222" y3="2.35296313" z3="7.99955237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.59411824" y3="1.94242268" z3="6.99047945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6341079" y3="3.44583069" z3="7.9395915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.83353801" y3="2.16368994" z3="8.25373406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83694245" y3="1.74141871" z3="9.03938257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.78909579" y3="1.90887147" z3="8.73441049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95872897" y3="2.27880608" z3="9.99687789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06333382" y3="0.2540681" z3="9.31176655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04014015" y3="0.12456198" z3="9.82042044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30865509" y3="-0.14142513" z3="10.01089691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14837358" y3="-0.68502879" z3="8.12632419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05552897" y3="-1.93369177" z3="8.34324001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.84239926" y3="-0.34518101" z3="7.327955">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2954,-1.3659,1.0461;-2.2266,-1.0757,1.0673;-3.7044,-1.0409,.0768;-3.3411,-2.4683,1.0771;-4.0626,-.756,2.2151;-5.1201,-1.0383,2.14;-4.0211,.3531,2.145;-3.5191,-1.1933,3.5748;-2.4548,-.9105,3.6605;-3.5643,-2.2973,3.6576;-4.2956,-.5854,4.7526;-5.3566,-.8737,4.6633;-4.2398,.5102,4.7242;-3.7888,-1.1037,6.0707;-2.3341,-.732,8.1197;-2.6965,-1.6538,8.6067;-2.2488,.0309,8.9148;-.9454,-.9814,7.5213;-.6025,-.0632,7.0102;-1.0267,-1.7635,6.7431;.077,-1.4139,8.5723;-.3243,-2.2914,9.113;.1854,-.6114,9.3285;1.4576,-1.7679,8.0117;1.3519,-2.5963,7.2863;2.0811,-2.1609,8.8348;2.1879,-.6013,7.3486;3.2047,-.8956,7.0363;1.6583,-.242,6.4495;2.2845,.2522,8.0441;-3.9286,-2.3737,6.2828;-4.4345,-2.4309,7.2862;-3.3371,-.2651,7.0897;-3.2974,.799,6.83;-5.7747,2.353,7.9996;-5.5941,1.9424,6.9905;-5.6341,3.4458,7.9396;-6.8335,2.1637,8.2537;-4.8369,1.7414,9.0394;-3.7891,1.9089,8.7344;-4.9587,2.2788,9.9969;-5.0633,.2541,9.3118;-6.0401,.1246,9.8204;-4.3087,-.1414,10.0109;-5.1484,-.685,8.1263;-5.0555,-1.9337,8.3432;-5.8424,-.3452,7.328;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264556343891</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010591810284 0.002294543819 0.028015296576 0.008421234635</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112970090 -0.009731601 0.000255470 0.000278873 0.000302381 0.000711446 0.000938042 0.001417402 0.001684912 0.001738610 0.002850357 0.003665363 0.004153243 0.005135166 0.005688389 0.006453655 0.007546099 0.007722967 0.009594461 0.010607832 0.011769350 0.014126832 0.014653194 0.016704346 0.018139813 0.020068147 0.021979513 0.025702000 0.026510441 0.030727599 0.032143796 0.033309586 0.037264872 0.038798355 0.041355053 0.042879547 0.046909810 0.047157799 0.050393942 0.052340360 0.052969012 0.054086868 0.054669122 0.057026512 0.057730446 0.058492504 0.062588803 0.064569372 0.066917967 0.068200610 0.070772197 0.073639393 0.075659273 0.077567716 0.078385683 0.081391537 0.082518186 0.087561624 0.092877697 0.095886408 0.097494090 0.104669075 0.106849883 0.108036523 0.112709429 0.113511049 0.114619562 0.117869162 0.122116223 0.125298816 0.127779604 0.135571747 0.139593837 0.143205122 0.149058613 0.153388852 0.163809535 0.165344443 0.172790844 0.173934333 0.179270839 0.184661433 0.195650808 0.202153597 0.208225629 0.209759520 0.216055822 0.226737110 0.235795524 0.239441908 0.264356761 0.287717371 0.304456662 0.320627374 0.345816840 0.378212228 0.403206350 0.430807252 0.494850967 0.527527245 0.542702332 0.604004885 0.621314735 0.631687277 0.663505466 0.721172263 0.754741062 0.763744697 0.769966301 0.775975754 0.779178331 0.787902491 0.799375004 0.800174671 0.805487773 0.824367382 0.826067984 0.836811527 0.854584842 0.859971938 0.864477530 0.874615833 0.887151059 0.899480680 0.904390666 0.909359876 0.913796903 0.920178131 0.933069637 0.940251663 0.966894813 0.992962244 1.059975458 1.072295213 1.294284849</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.31007829" y3="-1.37474808" z3="1.03783112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.24805993" y3="-1.09045945" z3="1.05889785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73103239" y3="-1.04437835" z3="0.07081387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.36518674" y3="-2.47645768" z3="1.07182415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06356812" y3="-0.75465736" z3="2.20979004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14807929" y3="-1.01818066" z3="2.14723046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02553018" y3="0.3424302" z3="2.13959893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.52622415" y3="-1.19820661" z3="3.56887216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44742352" y3="-0.93004249" z3="3.64524307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.57742695" y3="-2.2966154" z3="3.65221979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.29035759" y3="-0.58435325" z3="4.74732014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.35856547" y3="-0.86079655" z3="4.66481191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21651947" y3="0.51988706" z3="4.71841402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78404312" y3="-1.10097006" z3="6.06516921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33254337" y3="-0.73579921" z3="8.11878657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69532763" y3="-1.65981113" z3="8.60062286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25016076" y3="0.02318689" z3="8.91819855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94100102" y3="-0.98002325" z3="7.52411284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59732539" y3="-0.05855441" z3="7.01860311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.018439" y3="-1.75861275" z3="6.74152207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07814277" y3="-1.41590667" z3="8.57711986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32314676" y3="-2.29684843" z3="9.11189807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18175825" y3="-0.61695054" z3="9.33772852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.46157554" y3="-1.76377996" z3="8.02016298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.36099684" y3="-2.58812656" z3="7.28906756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0821608" y3="-2.16057748" z3="8.84405245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19289786" y3="-0.59162854" z3="7.36721636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.21129892" y3="-0.88261127" z3="7.05719162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.66684218" y3="-0.22718772" z3="6.46761776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28520611" y3="0.25774401" z3="8.06856221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92694938" y3="-2.37006996" z3="6.27617382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43301833" y3="-2.42952334" z3="7.27722758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.33213785" y3="-0.26502591" z3="7.0864279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.2910602" y3="0.80056989" z3="6.83110899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.76909111" y3="2.353195" z3="7.99930013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.58676879" y3="1.94438037" z3="6.99016521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6278831" y3="3.4454821" z3="7.9410782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.82834854" y3="2.16458557" z3="8.25092801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83424407" y3="1.73858845" z3="9.03976707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.78538246" y3="1.905596" z3="8.73777673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95752585" y3="2.27377379" z3="9.99785511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0630723" y3="0.25092419" z3="9.30806773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04128" y3="0.12097899" z3="9.81398293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31057504" y3="-0.14770911" z3="10.00784836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14736655" y3="-0.68521132" z3="8.12128272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05510949" y3="-1.93443624" z3="8.33501085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.83851113" y3="-0.34372549" z3="7.32085038">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.3101,-1.3747,1.0378;-2.2481,-1.0905,1.0589;-3.731,-1.0444,.0708;-3.3652,-2.4765,1.0718;-4.0636,-.7547,2.2098;-5.1481,-1.0182,2.1472;-4.0255,.3424,2.1396;-3.5262,-1.1982,3.5689;-2.4474,-.93,3.6452;-3.5774,-2.2966,3.6522;-4.2904,-.5844,4.7473;-5.3586,-.8608,4.6648;-4.2165,.5199,4.7184;-3.784,-1.101,6.0652;-2.3325,-.7358,8.1188;-2.6953,-1.6598,8.6006;-2.2502,.0232,8.9182;-.941,-.98,7.5241;-.5973,-.0586,7.0186;-1.0184,-1.7586,6.7415;.0781,-1.4159,8.5771;-.3231,-2.2968,9.1119;.1818,-.617,9.3377;1.4616,-1.7638,8.0202;1.361,-2.5881,7.2891;2.0822,-2.1606,8.8441;2.1929,-.5916,7.3672;3.2113,-.8826,7.0572;1.6668,-.2272,6.4676;2.2852,.2577,8.0686;-3.9269,-2.3701,6.2762;-4.433,-2.4295,7.2772;-3.3321,-.265,7.0864;-3.2911,.8006,6.8311;-5.7691,2.3532,7.9993;-5.5868,1.9444,6.9902;-5.6279,3.4455,7.9411;-6.8283,2.1646,8.2509;-4.8342,1.7386,9.0398;-3.7854,1.9056,8.7378;-4.9575,2.2738,9.9979;-5.0631,.2509,9.3081;-6.0413,.121,9.814;-4.3106,-.1477,10.0078;-5.1474,-.6852,8.1213;-5.0551,-1.9344,8.335;-5.8385,-.3437,7.3209;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264500988546</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010456209589 0.002633961391 0.036180386277 0.008421582649</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112987158 -0.012091114 0.000254422 0.000278512 0.000303924 0.000721430 0.000942490 0.001418626 0.001686639 0.001736849 0.002850364 0.003661364 0.004155066 0.005149692 0.005770593 0.006474070 0.007557304 0.007727155 0.009610071 0.010603129 0.011768770 0.014256210 0.014762495 0.016821256 0.018528834 0.020180695 0.021980174 0.025772565 0.026531406 0.030727793 0.032144690 0.033312678 0.037273933 0.038831754 0.041364474 0.042903103 0.046911816 0.047160331 0.050407623 0.052336561 0.052968497 0.054182975 0.054641891 0.057020753 0.057738854 0.058489218 0.062589264 0.066765896 0.066907657 0.068265711 0.070900007 0.074079879 0.075663859 0.077636163 0.078392270 0.081388868 0.082524322 0.088586490 0.092920793 0.095890968 0.097751518 0.105479532 0.107775507 0.108036977 0.112749476 0.113587981 0.115182386 0.117914975 0.122142290 0.125305309 0.128035113 0.135613638 0.139640589 0.143226351 0.149771620 0.153911260 0.163815242 0.165379923 0.172889518 0.175908362 0.181649630 0.186795459 0.195656137 0.202326406 0.208883967 0.210375416 0.217286936 0.227367075 0.238977749 0.239753519 0.264466201 0.287713227 0.304490556 0.320671816 0.346276648 0.378244874 0.403205820 0.431017829 0.496574115 0.527757857 0.544750669 0.604257666 0.624336353 0.632101590 0.663590340 0.721688236 0.754749549 0.763765950 0.769971621 0.775973478 0.779189805 0.788095064 0.799403600 0.800199788 0.805606905 0.824362453 0.826073822 0.836910332 0.859879009 0.860022097 0.871173426 0.875184184 0.890505206 0.901341545 0.904747131 0.909874843 0.916841307 0.921017074 0.937020313 0.941003436 0.969461660 0.995721990 1.060164841 1.072383793 1.294290591</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.33644099" y3="-1.38376178" z3="1.03095725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.2592485" y3="-1.11807538" z3="1.04629328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.75808866" y3="-1.04409913" z3="0.06837062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.40136713" y3="-2.48486777" z3="1.05859752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07964569" y3="-0.75276991" z3="2.20987282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14246007" y3="-1.01416081" z3="2.14493543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01763102" y3="0.3559277" z3="2.13613083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.52686351" y3="-1.20184467" z3="3.56283799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46692875" y3="-0.93448642" z3="3.64188091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.5873958" y3="-2.30130611" z3="3.64622161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.28166131" y3="-0.58018963" z3="4.7435063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36038853" y3="-0.84280023" z3="4.66693278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2000067" y3="0.51927729" z3="4.71202408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77836305" y3="-1.10090378" z3="6.06117134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33068961" y3="-0.73857751" z3="8.11728418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69300379" y3="-1.66412351" z3="8.59519888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25181561" y3="0.01775473" z3="8.91858718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93688052" y3="-0.97900473" z3="7.52662614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59310341" y3="-0.05568197" z3="7.02569001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.01050178" y3="-1.75460956" z3="6.74137445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07933156" y3="-1.41750547" z3="8.58119823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32175523" y3="-2.30123095" z3="9.11084105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.17873508" y3="-0.62190893" z3="9.34529641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.46574416" y3="-1.75985752" z3="8.02824115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.36949302" y3="-2.57988253" z3="7.29171006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.08323319" y3="-2.16071321" z3="8.85259208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19829552" y3="-0.5819634" z3="7.38598278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.21883296" y3="-0.86904185" z3="7.07878495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.67580692" y3="-0.21287588" z3="6.48634182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28609969" y3="0.26315919" z3="8.09332003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92316772" y3="-2.37039477" z3="6.26953747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43138493" y3="-2.42847477" z3="7.27000519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.32824919" y3="-0.26602294" z3="7.0845295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.28475478" y3="0.79842253" z3="6.82937195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.76404731" y3="2.35281186" z3="7.99876973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.58028231" y3="1.9453009" z3="6.98956285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62102288" y3="3.44506655" z3="7.9425929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.82377777" y3="2.16597553" z3="8.24833326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83179584" y3="1.73560133" z3="9.03995697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.78251386" y3="1.90135786" z3="8.7400365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95589676" y3="2.26981575" z3="9.99796964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06283932" y3="0.24789008" z3="9.30516896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04206707" y3="0.11845953" z3="9.80879994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31212107" y3="-0.15297357" z3="10.00535052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14538489" y3="-0.68570223" z3="8.11533303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05460155" y3="-1.93604424" z3="8.32636061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.83490922" y3="-0.34162838" z3="7.31487068">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.3364,-1.3838,1.031;-2.2592,-1.1181,1.0463;-3.7581,-1.0441,.0684;-3.4014,-2.4849,1.0586;-4.0796,-.7528,2.2099;-5.1425,-1.0142,2.1449;-4.0176,.3559,2.1361;-3.5269,-1.2018,3.5628;-2.4669,-.9345,3.6419;-3.5874,-2.3013,3.6462;-4.2817,-.5802,4.7435;-5.3604,-.8428,4.6669;-4.2,.5193,4.712;-3.7784,-1.1009,6.0612;-2.3307,-.7386,8.1173;-2.693,-1.6641,8.5952;-2.2518,.0178,8.9186;-.9369,-.979,7.5266;-.5931,-.0557,7.0257;-1.0105,-1.7546,6.7414;.0793,-1.4175,8.5812;-.3218,-2.3012,9.1108;.1787,-.6219,9.3453;1.4657,-1.7599,8.0282;1.3695,-2.5799,7.2917;2.0832,-2.1607,8.8526;2.1983,-.582,7.386;3.2188,-.869,7.0788;1.6758,-.2129,6.4863;2.2861,.2632,8.0933;-3.9232,-2.3704,6.2695;-4.4314,-2.4285,7.27;-3.3282,-.266,7.0845;-3.2848,.7984,6.8294;-5.764,2.3528,7.9988;-5.5803,1.9453,6.9896;-5.621,3.4451,7.9426;-6.8238,2.166,8.2483;-4.8318,1.7356,9.04;-3.7825,1.9014,8.74;-4.9559,2.2698,9.998;-5.0628,.2479,9.3052;-6.0421,.1185,9.8088;-4.3121,-.153,10.0054;-5.1454,-.6857,8.1153;-5.0546,-1.936,8.3264;-5.8349,-.3416,7.3149;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264447894071</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011510028846 0.002864674107 0.035658123406 0.008421226453</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112984688 -0.012823971 0.000253912 0.000278094 0.000308377 0.000729015 0.000953446 0.001428618 0.001686669 0.001752804 0.002849664 0.003684969 0.004156189 0.005180812 0.005849349 0.006475955 0.007556704 0.007755990 0.009620831 0.010623350 0.011776631 0.014309051 0.014922411 0.016922849 0.018849185 0.020282486 0.021995306 0.025791307 0.026558133 0.030732474 0.032144772 0.033312819 0.037278375 0.038838866 0.041363398 0.042925096 0.046912826 0.047164826 0.050408831 0.052370016 0.052968516 0.054426693 0.055782666 0.057035367 0.057774599 0.058490970 0.062644834 0.066890256 0.067751553 0.068986852 0.071114344 0.075367383 0.075903817 0.078131339 0.079142677 0.081591312 0.082563131 0.090224544 0.093053639 0.095901904 0.098763710 0.105739825 0.108023059 0.108702203 0.112753290 0.113586112 0.115130562 0.117921916 0.122577989 0.125599441 0.128263930 0.135657724 0.139688095 0.143226211 0.149871251 0.153903398 0.163818978 0.165632502 0.172923265 0.176482151 0.182453288 0.189962951 0.195654586 0.202462918 0.209055768 0.211362163 0.218044924 0.227496431 0.239273733 0.244715351 0.264418214 0.287786885 0.304528214 0.320662453 0.346386313 0.378347065 0.403226006 0.431848359 0.499964627 0.528163893 0.549819573 0.604708636 0.627154689 0.633002057 0.664590238 0.724945626 0.754754901 0.763768370 0.769971518 0.776131338 0.779311521 0.791128859 0.799568268 0.800451006 0.806198232 0.824475359 0.826135225 0.837001708 0.859961196 0.861222281 0.873666972 0.877179887 0.893354528 0.901882761 0.905045239 0.910061226 0.919307491 0.926930985 0.939928363 0.943392257 0.971142037 1.000700952 1.060214221 1.072551099 1.294301200</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.35413742" y3="-1.38748254" z3="1.02326657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.28067182" y3="-1.12903444" z3="1.03119529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.77337543" y3="-1.05192366" z3="0.06176362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.43702525" y3="-2.4927987" z3="1.05669617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08152036" y3="-0.75313633" z3="2.20258012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.16377309" y3="-1.00292205" z3="2.15180145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02395348" y3="0.34398146" z3="2.12890796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.5386092" y3="-1.20042442" z3="3.55755719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45403213" y3="-0.95004881" z3="3.62247179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.60775095" y3="-2.29922152" z3="3.64474638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.28162896" y3="-0.56974995" z3="4.74290757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3453061" y3="-0.8315556" z3="4.66507233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19430949" y3="0.52671855" z3="4.71039423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77326296" y3="-1.09792362" z3="6.05764712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32803387" y3="-0.74148142" z3="8.11670743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69093138" y3="-1.66979141" z3="8.58983965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25290554" y3="0.01242768" z3="8.9208707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93256124" y3="-0.97830779" z3="7.52914699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58867409" y3="-0.05303337" z3="7.03234469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.00263966" y3="-1.75145113" z3="6.74134398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08068853" y3="-1.41909461" z3="8.58560594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32117784" y3="-2.30697606" z3="9.10892038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.1747393" y3="-0.6269376" z3="9.35461885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.47041462" y3="-1.75560975" z3="8.03717719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.37872549" y3="-2.57135489" z3="7.29553311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.08491419" y3="-2.16040961" z3="8.86149956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.20362201" y3="-0.57309299" z3="7.40559594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.22611246" y3="-0.85632338" z3="7.1015059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.68446016" y3="-0.19955019" z3="6.50625598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28668088" y3="0.26783251" z3="8.11803771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91753584" y3="-2.3688017" z3="6.2617438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43018736" y3="-2.42936694" z3="7.2621383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.32345568" y3="-0.26668029" z3="7.08330094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.27896228" y3="0.79850355" z3="6.82981912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.75805325" y3="2.35327165" z3="7.99786221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.57212657" y3="1.9484665" z3="6.98726873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61333605" y3="3.44610198" z3="7.94563767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.81908164" y3="2.16624489" z3="8.24418343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.82881965" y3="1.73225067" z3="9.03970027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.77856513" y3="1.89789423" z3="8.74234261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95483259" y3="2.26414717" z3="9.99957777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06203759" y3="0.24393001" z3="9.30090646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04278392" y3="0.11459064" z3="9.80199962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31363602" y3="-0.15881598" z3="10.00257948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14262178" y3="-0.68701852" z3="8.10861708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05519018" y3="-1.93731329" z3="8.31779247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.83033588" y3="-0.33939165" z3="7.30787008">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.3541,-1.3875,1.0233;-2.2807,-1.129,1.0312;-3.7734,-1.0519,.0618;-3.437,-2.4928,1.0567;-4.0815,-.7531,2.2026;-5.1638,-1.0029,2.1518;-4.024,.344,2.1289;-3.5386,-1.2004,3.5576;-2.454,-.95,3.6225;-3.6078,-2.2992,3.6447;-4.2816,-.5697,4.7429;-5.3453,-.8316,4.6651;-4.1943,.5267,4.7104;-3.7733,-1.0979,6.0576;-2.328,-.7415,8.1167;-2.6909,-1.6698,8.5898;-2.2529,.0124,8.9209;-.9326,-.9783,7.5291;-.5887,-.053,7.0323;-1.0026,-1.7515,6.7413;.0807,-1.4191,8.5856;-.3212,-2.307,9.1089;.1747,-.6269,9.3546;1.4704,-1.7556,8.0372;1.3787,-2.5714,7.2955;2.0849,-2.1604,8.8615;2.2036,-.5731,7.4056;3.2261,-.8563,7.1015;1.6845,-.1996,6.5063;2.2867,.2678,8.118;-3.9175,-2.3688,6.2617;-4.4302,-2.4294,7.2621;-3.3235,-.2667,7.0833;-3.279,.7985,6.8298;-5.7581,2.3533,7.9979;-5.5721,1.9485,6.9873;-5.6133,3.4461,7.9456;-6.8191,2.1662,8.2442;-4.8288,1.7323,9.0397;-3.7786,1.8979,8.7423;-4.9548,2.2641,9.9996;-5.062,.2439,9.3009;-6.0428,.1146,9.802;-4.3136,-.1588,10.0026;-5.1426,-.687,8.1086;-5.0552,-1.9373,8.3178;-5.8303,-.3394,7.3079;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264493580746</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011570110885 0.002460833061 0.028714717792 0.008422049618</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112987969 -0.009359552 0.000254520 0.000277908 0.000308438 0.000731163 0.000953497 0.001438785 0.001688614 0.001759758 0.002849917 0.003684827 0.004158828 0.005180065 0.005862545 0.006510705 0.007570144 0.007798901 0.009659470 0.010633029 0.011802162 0.014308581 0.014907808 0.016924952 0.018821563 0.020297105 0.022000496 0.025809962 0.026576859 0.030747077 0.032144822 0.033313588 0.037417000 0.038850779 0.041370459 0.042922881 0.046912621 0.047167245 0.050408766 0.052418965 0.052971132 0.054424323 0.056931217 0.057197372 0.057863663 0.058512247 0.063017221 0.067044313 0.067716604 0.069183377 0.071144533 0.075482421 0.076156647 0.078185256 0.080142437 0.082008226 0.082670188 0.091679247 0.093709211 0.095920277 0.100329267 0.105828847 0.108022782 0.109255837 0.112753749 0.113600163 0.115284596 0.117921439 0.123532151 0.126601745 0.128478226 0.135700351 0.139712491 0.143227119 0.149884322 0.154197854 0.163819356 0.166272395 0.172974261 0.176581442 0.182443480 0.191329625 0.195655166 0.202595643 0.209079216 0.211650866 0.218063365 0.227471874 0.239266213 0.249730825 0.264379714 0.288012015 0.304679046 0.320653738 0.346440914 0.378392279 0.403248727 0.432360468 0.501687879 0.528428305 0.553352854 0.604972003 0.627795062 0.633289668 0.667991110 0.730691848 0.754756995 0.763790563 0.769976933 0.776375674 0.779434697 0.795793540 0.799702500 0.801790249 0.808407109 0.824574517 0.826211695 0.837133854 0.859962548 0.861977147 0.873769930 0.877170613 0.894777080 0.901930355 0.905083312 0.910059850 0.919763047 0.933728813 0.940904133 0.948773112 0.971858837 1.006196481 1.060212912 1.072645021 1.294303935</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="-3.37688105" y3="-1.39917749" z3="1.01736286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.30606552" y3="-1.14297837" z3="1.01760524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7971844" y3="-1.05932082" z3="0.05540828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.45667475" y3="-2.49437368" z3="1.05626084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09628588" y3="-0.75541895" z3="2.19927294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.17516962" y3="-0.99361551" z3="2.15076294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01643013" y3="0.35122269" z3="2.12188668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.54090544" y3="-1.20762668" z3="3.54964709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46818399" y3="-0.96010666" z3="3.61240438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.62130456" y3="-2.30615818" z3="3.63958651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.27178784" y3="-0.5688346" z3="4.73768019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3597177" y3="-0.80912575" z3="4.67092376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16559477" y3="0.53378215" z3="4.7063322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76778523" y3="-1.09637736" z3="6.05204271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32595466" y3="-0.74575556" z3="8.11594163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68952542" y3="-1.6766896" z3="8.58392386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25389191" y3="0.00442965" z3="8.92481061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92781669" y3="-0.97731452" z3="7.53192093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5829369" y3="-0.04834149" z3="7.04073404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99382397" y3="-1.74704214" z3="6.73931409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08217456" y3="-1.42078381" z3="8.59057459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31926602" y3="-2.31161654" z3="9.10824419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.17093229" y3="-0.63181995" z3="9.36326068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.47493711" y3="-1.75115202" z3="8.04616786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.38888086" y3="-2.56304434" z3="7.29980476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0868129" y3="-2.15883588" z3="8.87076849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.20827039" y3="-0.56423867" z3="7.42419094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.23220347" y3="-0.84449334" z3="7.12290611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.6924102" y3="-0.18615614" z3="6.5246629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28690595" y3="0.27272818" z3="8.14141025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91518925" y3="-2.36603623" z3="6.25545804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42852186" y3="-2.42890809" z3="7.25422081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3185319" y3="-0.26725141" z3="7.08057315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.27317576" y3="0.80017392" z3="6.83193776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.75232778" y3="2.35321564" z3="7.99647035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.56402029" y3="1.95073265" z3="6.98549169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.60773083" y3="3.44585268" z3="7.94697281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.81396467" y3="2.16535383" z3="8.23968685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.8261192" y3="1.72921164" z3="9.03914838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.7747771" y3="1.89515369" z3="8.74493327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95417545" y3="2.25869962" z3="10.00005359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06118409" y3="0.24054268" z3="9.29653343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04319379" y3="0.11062201" z3="9.79509217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31483116" y3="-0.16474862" z3="9.99905843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14038883" y3="-0.68762083" z3="8.10306394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05385175" y3="-1.93872263" z3="8.3097059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.82584159" y3="-0.33869791" z3="7.30113875">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.3769,-1.3992,1.0174;-2.3061,-1.143,1.0176;-3.7972,-1.0593,.0554;-3.4567,-2.4944,1.0563;-4.0963,-.7554,2.1993;-5.1752,-.9936,2.1508;-4.0164,.3512,2.1219;-3.5409,-1.2076,3.5496;-2.4682,-.9601,3.6124;-3.6213,-2.3062,3.6396;-4.2718,-.5688,4.7377;-5.3597,-.8091,4.6709;-4.1656,.5338,4.7063;-3.7678,-1.0964,6.052;-2.326,-.7458,8.1159;-2.6895,-1.6767,8.5839;-2.2539,.0044,8.9248;-.9278,-.9773,7.5319;-.5829,-.0483,7.0407;-.9938,-1.747,6.7393;.0822,-1.4208,8.5906;-.3193,-2.3116,9.1082;.1709,-.6318,9.3633;1.4749,-1.7512,8.0462;1.3889,-2.563,7.2998;2.0868,-2.1588,8.8708;2.2083,-.5642,7.4242;3.2322,-.8445,7.1229;1.6924,-.1862,6.5247;2.2869,.2727,8.1414;-3.9152,-2.366,6.2555;-4.4285,-2.4289,7.2542;-3.3185,-.2673,7.0806;-3.2732,.8002,6.8319;-5.7523,2.3532,7.9965;-5.564,1.9507,6.9855;-5.6077,3.4459,7.947;-6.814,2.1654,8.2397;-4.8261,1.7292,9.0391;-3.7748,1.8952,8.7449;-4.9542,2.2587,10.0001;-5.0612,.2405,9.2965;-6.0432,.1106,9.7951;-4.3148,-.1647,9.9991;-5.1404,-.6876,8.1031;-5.0539,-1.9387,8.3097;-5.8258,-.3387,7.3011;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264511413970</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008687356913 0.002000610504 0.042957808808 0.008421448850</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112984420 -0.008670713 0.000253776 0.000279968 0.000341253 0.000758242 0.000968659 0.001438558 0.001688829 0.001894452 0.002849058 0.003699613 0.004195469 0.005252431 0.006027069 0.006658375 0.007609852 0.007862462 0.009735469 0.010632841 0.011874454 0.014347519 0.015043773 0.017247218 0.019324800 0.020306264 0.022000812 0.025931302 0.026696563 0.030757224 0.032145490 0.033313385 0.037855263 0.038911032 0.041379436 0.042934528 0.046913042 0.047171094 0.050408246 0.052458597 0.052985881 0.054429468 0.057007816 0.057548863 0.058036833 0.058516881 0.064057026 0.067386718 0.069095035 0.070322655 0.071143534 0.075492234 0.076194236 0.078192286 0.080285043 0.082091417 0.082721667 0.092069098 0.095156112 0.095918037 0.101636552 0.105893672 0.108022683 0.109739800 0.112760256 0.113623848 0.115333663 0.117920890 0.123898095 0.126937982 0.128626044 0.135711025 0.139712554 0.143234327 0.150063033 0.155307262 0.163820586 0.167056743 0.173014164 0.176582870 0.182544680 0.191317520 0.195654559 0.202659608 0.209085486 0.211646443 0.218124445 0.227520227 0.239258542 0.254682965 0.264400143 0.288092549 0.304738723 0.320651975 0.347513218 0.378395066 0.403249682 0.432346317 0.501782262 0.528474232 0.553785939 0.604987858 0.627787117 0.633422491 0.671790700 0.736833795 0.754763081 0.763848670 0.769982776 0.776517750 0.779470391 0.797458075 0.799704411 0.803221584 0.812834829 0.824599446 0.826242796 0.837246806 0.859962462 0.862377092 0.873845925 0.879054566 0.895228955 0.902560929 0.905084031 0.910104027 0.920056548 0.935659300 0.940884996 0.952567783 0.971928484 1.009372992 1.060210959 1.072661452 1.294305249</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.39722878" y3="-1.40229355" z3="1.00907257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.31225078" y3="-1.16838761" z3="1.00499818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.82892427" y3="-1.05517313" z3="0.05200098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.49963256" y3="-2.50604681" z3="1.04184057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10165741" y3="-0.74728784" z3="2.19847047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.17876572" y3="-0.98163249" z3="2.15522868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02801396" y3="0.34644163" z3="2.12072473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.54688633" y3="-1.20536217" z3="3.54646442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46649349" y3="-0.96970361" z3="3.60450763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63112406" y3="-2.30115708" z3="3.63439996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.26797444" y3="-0.56266989" z3="4.73518668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.34023747" y3="-0.80490607" z3="4.6693802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16443597" y3="0.53003911" z3="4.69998083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76340537" y3="-1.09424872" z3="6.04893235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32399928" y3="-0.74870376" z3="8.11476419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68744242" y3="-1.68103773" z3="8.57882837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25451427" y3="-0.00143446" z3="8.92552948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92366109" y3="-0.97682992" z3="7.53459743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5787194" y3="-0.04644695" z3="7.0476134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.98618152" y3="-1.7438275" z3="6.73996769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08330059" y3="-1.42303499" z3="8.59500112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31812254" y3="-2.31682415" z3="9.10752905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.16784947" y3="-0.63733507" z3="9.371291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.47870188" y3="-1.74810117" z3="8.05457832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.39729622" y3="-2.5554472" z3="7.30189094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.08715463" y3="-2.16043527" z3="8.88034943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.21376884" y3="-0.55455163" z3="7.44390773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.23987228" y3="-0.83075902" z3="7.14556074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70181997" y3="-0.17125451" z3="6.54375584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28724507" y3="0.277865" z3="8.16864041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91235864" y3="-2.36493202" z3="6.2488296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4268276" y3="-2.42850347" z3="7.24655484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31411945" y3="-0.26751662" z3="7.07868176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.26646744" y3="0.79822231" z3="6.82988042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.74688678" y3="2.35292648" z3="7.9944099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.5583275" y3="1.95058649" z3="6.98456915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.60031074" y3="3.44461603" z3="7.94515179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.80852484" y3="2.1680548" z3="8.23605983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.82320579" y3="1.72660131" z3="9.03784889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.77160899" y3="1.89052423" z3="8.74550863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95154785" y3="2.25558099" z3="9.99801249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06073617" y3="0.23835802" z3="9.29327696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04364479" y3="0.1092584" z3="9.78967586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31603067" y3="-0.16914177" z3="9.99609613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.13888414" y3="-0.68794021" z3="8.0981908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05310865" y3="-1.93957026" z3="8.30231961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.82223181" y3="-0.33724088" z3="7.29529179">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.3972,-1.4023,1.0091;-2.3123,-1.1684,1.005;-3.8289,-1.0552,.052;-3.4996,-2.506,1.0418;-4.1017,-.7473,2.1985;-5.1788,-.9816,2.1552;-4.028,.3464,2.1207;-3.5469,-1.2054,3.5465;-2.4665,-.9697,3.6045;-3.6311,-2.3012,3.6344;-4.268,-.5627,4.7352;-5.3402,-.8049,4.6694;-4.1644,.53,4.7;-3.7634,-1.0942,6.0489;-2.324,-.7487,8.1148;-2.6874,-1.681,8.5788;-2.2545,-.0014,8.9255;-.9237,-.9768,7.5346;-.5787,-.0464,7.0476;-.9862,-1.7438,6.74;.0833,-1.423,8.595;-.3181,-2.3168,9.1075;.1678,-.6373,9.3713;1.4787,-1.7481,8.0546;1.3973,-2.5554,7.3019;2.0872,-2.1604,8.8803;2.2138,-.5546,7.4439;3.2399,-.8308,7.1456;1.7018,-.1713,6.5438;2.2872,.2779,8.1686;-3.9124,-2.3649,6.2488;-4.4268,-2.4285,7.2466;-3.3141,-.2675,7.0787;-3.2665,.7982,6.8299;-5.7469,2.3529,7.9944;-5.5583,1.9506,6.9846;-5.6003,3.4446,7.9452;-6.8085,2.1681,8.2361;-4.8232,1.7266,9.0378;-3.7716,1.8905,8.7455;-4.9515,2.2556,9.998;-5.0607,.2384,9.2933;-6.0436,.1093,9.7897;-4.316,-.1691,9.9961;-5.1389,-.6879,8.0982;-5.0531,-1.9396,8.3023;-5.8222,-.3372,7.2953;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264496667500</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008615765899 0.001876217331 0.032070695641 0.008421804145</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112996496 -0.007126457 0.000255482 0.000279577 0.000344888 0.000756926 0.000969072 0.001453270 0.001697202 0.001936640 0.002851950 0.003715469 0.004244260 0.005332719 0.006102032 0.006756921 0.007633217 0.007913295 0.009787079 0.010636445 0.011906013 0.014347930 0.015091717 0.017356708 0.020020158 0.020319537 0.022014234 0.025982324 0.026852142 0.030756083 0.032145960 0.033316847 0.038377368 0.038974263 0.041382270 0.042940732 0.046915028 0.047173465 0.050409165 0.052461042 0.052995068 0.054427239 0.057016555 0.057609203 0.058157723 0.058514122 0.064392538 0.067403155 0.069184077 0.071134041 0.075480890 0.076186287 0.077449776 0.078279161 0.080282186 0.082084988 0.082717444 0.092124229 0.095902687 0.096926229 0.102684805 0.106016216 0.108022600 0.110624443 0.112808082 0.113631696 0.115376688 0.117931129 0.123931660 0.126915230 0.128625323 0.135710201 0.139719207 0.143244108 0.150177513 0.156237943 0.163826808 0.167327574 0.173013285 0.176582064 0.182610909 0.191723812 0.195656855 0.202679498 0.209132348 0.211908407 0.218191237 0.227496127 0.239262552 0.258875062 0.264563990 0.288089788 0.304732033 0.320681468 0.349822428 0.378521028 0.403296255 0.432773077 0.501910672 0.528482145 0.553846204 0.605021114 0.628072055 0.634468655 0.675232003 0.742137451 0.754783013 0.763868222 0.769982628 0.776561321 0.779470005 0.797753455 0.799735950 0.803584828 0.815090114 0.824622475 0.826262986 0.837253242 0.859986397 0.862418334 0.874003810 0.884340540 0.895599564 0.903203267 0.905102780 0.910194610 0.920173390 0.935640106 0.942662767 0.953347398 0.971939020 1.012402289 1.060385452 1.072784815 1.294314055</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.42022419" y3="-1.40852157" z3="1.00430391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.34432148" y3="-1.17537165" z3="0.99640665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.84367277" y3="-1.06238243" z3="0.04841743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52507053" y3="-2.50633228" z3="1.04166651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11371752" y3="-0.75442508" z3="2.19148812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.20297175" y3="-0.97143103" z3="2.15779263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0148315" y3="0.35235771" z3="2.11285667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.55317831" y3="-1.21088583" z3="3.53773129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47205852" y3="-0.98181748" z3="3.58712239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.64877139" y3="-2.30774434" z3="3.63053924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.26240768" y3="-0.55890909" z3="4.73292647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3453193" y3="-0.78684812" z3="4.67278831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.14352096" y3="0.53908625" z3="4.69746972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75620417" y3="-1.09437675" z3="6.04494555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32088899" y3="-0.75076571" z3="8.11373775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68433437" y3="-1.68405723" z3="8.57496776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25471258" y3="-0.00484845" z3="8.92542825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91919797" y3="-0.97701151" z3="7.53720386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57434228" y3="-0.04613253" z3="7.05271953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97866201" y3="-1.74253001" z3="6.74183237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08490618" y3="-1.42449955" z3="8.59952019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31690963" y3="-2.3222746" z3="9.10580834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.16385581" y3="-0.64224153" z3="9.38032626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.48387454" y3="-1.74336365" z3="8.06403007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.40692741" y3="-2.54636698" z3="7.30723222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.08941641" y3="-2.15923818" z3="8.88947865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.21867505" y3="-0.54573231" z3="7.46375633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.24683742" y3="-0.81791544" z3="7.16863842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70975645" y3="-0.15903268" z3="6.56440335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28749514" y3="0.28264731" z3="8.19155073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90562463" y3="-2.36520027" z3="6.24265785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42385656" y3="-2.42880786" z3="7.23978604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.30918628" y3="-0.26905992" z3="7.07704013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.26066592" y3="0.79720897" z3="6.82959764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.74116394" y3="2.35217176" z3="7.9919011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.54863335" y3="1.95301728" z3="6.97985594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.5938407" y3="3.4451945" z3="7.94724213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.80445527" y3="2.16585893" z3="8.22963503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.82053311" y3="1.72343883" z3="9.03666895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.76781551" y3="1.88741614" z3="8.74698288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95126377" y3="2.25081564" z3="9.99830681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05986076" y3="0.23455167" z3="9.2888708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04429381" y3="0.10554642" z3="9.78281585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31734811" y3="-0.17417365" z3="9.99326207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.13553966" y3="-0.68983508" z3="8.09115915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05229147" y3="-1.94151625" z3="8.29427508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.81753769" y3="-0.33632507" z3="7.28820542">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.4202,-1.4085,1.0043;-2.3443,-1.1754,.9964;-3.8437,-1.0624,.0484;-3.5251,-2.5063,1.0417;-4.1137,-.7544,2.1915;-5.203,-.9714,2.1578;-4.0148,.3524,2.1129;-3.5532,-1.2109,3.5377;-2.4721,-.9818,3.5871;-3.6488,-2.3077,3.6305;-4.2624,-.5589,4.7329;-5.3453,-.7868,4.6728;-4.1435,.5391,4.6975;-3.7562,-1.0944,6.0449;-2.3209,-.7508,8.1137;-2.6843,-1.6841,8.575;-2.2547,-.0048,8.9254;-.9192,-.977,7.5372;-.5743,-.0461,7.0527;-.9787,-1.7425,6.7418;.0849,-1.4245,8.5995;-.3169,-2.3223,9.1058;.1639,-.6422,9.3803;1.4839,-1.7434,8.064;1.4069,-2.5464,7.3072;2.0894,-2.1592,8.8895;2.2187,-.5457,7.4638;3.2468,-.8179,7.1686;1.7098,-.159,6.5644;2.2875,.2826,8.1916;-3.9056,-2.3652,6.2427;-4.4239,-2.4288,7.2398;-3.3092,-.2691,7.077;-3.2607,.7972,6.8296;-5.7412,2.3522,7.9919;-5.5486,1.953,6.9799;-5.5938,3.4452,7.9472;-6.8045,2.1659,8.2296;-4.8205,1.7234,9.0367;-3.7678,1.8874,8.747;-4.9513,2.2508,9.9983;-5.0599,.2346,9.2889;-6.0443,.1055,9.7828;-4.3173,-.1742,9.9933;-5.1355,-.6898,8.0912;-5.0523,-1.9415,8.2943;-5.8175,-.3363,7.2882;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264532857346</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007483296024 0.001565736502 0.031284345563 0.008422437353</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112996438 -0.005337377 0.000253789 0.000279512 0.000344801 0.000788598 0.000995445 0.001483207 0.001739729 0.001943578 0.002861932 0.003714643 0.004257455 0.005372000 0.006102105 0.006758699 0.007630677 0.007955157 0.009800840 0.010664121 0.011903699 0.014401932 0.015098195 0.017370809 0.019972185 0.020313493 0.022019661 0.025978255 0.026831478 0.030804307 0.032146100 0.033326980 0.038710628 0.039010318 0.041383221 0.042939317 0.046915760 0.047172809 0.050408527 0.052460778 0.052994142 0.054447252 0.057007705 0.057631071 0.058306079 0.058517817 0.064390125 0.067405328 0.069206033 0.071140116 0.075493162 0.076198044 0.078167758 0.080272627 0.082008948 0.082716808 0.082789362 0.092120080 0.095902413 0.098270655 0.103455073 0.106068209 0.108038854 0.111321435 0.112893062 0.113634270 0.116169225 0.117997933 0.123969415 0.127044122 0.128664247 0.135719753 0.139729115 0.143249750 0.150229426 0.156302793 0.163837128 0.167314429 0.173044097 0.176588719 0.182637873 0.193191958 0.195660693 0.202682274 0.209207731 0.211898545 0.218211185 0.227527002 0.239304711 0.260980331 0.264543073 0.288120884 0.304795002 0.320669231 0.350767121 0.378698901 0.403358666 0.433421270 0.502133908 0.528542639 0.554216040 0.605121728 0.628357710 0.635821136 0.677717985 0.745686466 0.754851224 0.763936614 0.769984627 0.776581147 0.779522386 0.797754319 0.799792639 0.803580436 0.815056882 0.824869093 0.826402401 0.837270190 0.860057764 0.862431652 0.874149219 0.887920326 0.895920156 0.903341029 0.905131652 0.910212716 0.920172361 0.936473555 0.946330755 0.953386608 0.971938487 1.014901694 1.060643047 1.072853951 1.294313683</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.44245615" y3="-1.41429411" z3="0.99672154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.35749787" y3="-1.19267471" z3="0.97620248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.87218752" y3="-1.06684214" z3="0.04145194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55635488" y3="-2.51090642" z3="1.0394059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12346181" y3="-0.74649196" z3="2.19222831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.20003258" y3="-0.96657867" z3="2.16309002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03394988" y3="0.34504877" z3="2.10842401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56065513" y3="-1.21000791" z3="3.53460046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47404255" y3="-0.993034" z3="3.57794199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66600992" y3="-2.30663555" z3="3.62705399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.25765489" y3="-0.55177677" z3="4.72983046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.34517543" y3="-0.76741519" z3="4.67455629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.12762217" y3="0.5454669" z3="4.69588703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75126552" y3="-1.09172276" z3="6.03986187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31838773" y3="-0.7562811" z3="8.11346955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68377654" y3="-1.6941746" z3="8.56775642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25607732" y3="-0.01475139" z3="8.93208498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91368294" y3="-0.97592784" z3="7.54033603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56629956" y3="-0.03886671" z3="7.06384362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96827617" y3="-1.73682483" z3="6.73681767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08663204" y3="-1.42705171" z3="8.60535675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31438935" y3="-2.32703604" z3="9.10652905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.16032345" y3="-0.64778061" z3="9.38901908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.48850623" y3="-1.73970991" z3="8.0741678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.41820649" y3="-2.53941638" z3="7.31350578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09210901" y3="-2.15676707" z3="8.89946015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.22226419" y3="-0.53818819" z3="7.48262886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.2516624" y3="-0.80719475" z3="7.19016703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.71609548" y3="-0.14692788" z3="6.58337045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28632808" y3="0.28631542" z3="8.21571429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90187797" y3="-2.36264571" z3="6.23506141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42111328" y3="-2.42910161" z3="7.23174772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.30341712" y3="-0.26974984" z3="7.07460605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.25408302" y3="0.79919139" z3="6.83249166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.73479812" y3="2.35184039" z3="7.9880051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.54087193" y3="1.95322228" z3="6.97717545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.58693452" y3="3.44390163" z3="7.94415971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.79836895" y3="2.16618872" z3="8.22305142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81757503" y3="1.72058615" z3="9.03434286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.76371159" y3="1.88494905" z3="8.74820351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95088713" y3="2.24615857" z3="9.99672671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0588169" y3="0.23136863" z3="9.28333409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04482458" y3="0.10220219" z3="9.7742383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31883526" y3="-0.17925261" z3="9.98950389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.13227518" y3="-0.69101705" z3="8.08491924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04988427" y3="-1.94347585" z3="8.28574775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.81208062" y3="-0.33658095" z3="7.28055316">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.4425,-1.4143,.9967;-2.3575,-1.1927,.9762;-3.8722,-1.0668,.0415;-3.5564,-2.5109,1.0394;-4.1235,-.7465,2.1922;-5.2,-.9666,2.1631;-4.0339,.345,2.1084;-3.5607,-1.21,3.5346;-2.474,-.993,3.5779;-3.666,-2.3066,3.6271;-4.2577,-.5518,4.7298;-5.3452,-.7674,4.6746;-4.1276,.5455,4.6959;-3.7513,-1.0917,6.0399;-2.3184,-.7563,8.1135;-2.6838,-1.6942,8.5678;-2.2561,-.0148,8.9321;-.9137,-.9759,7.5403;-.5663,-.0389,7.0638;-.9683,-1.7368,6.7368;.0866,-1.4271,8.6054;-.3144,-2.327,9.1065;.1603,-.6478,9.389;1.4885,-1.7397,8.0742;1.4182,-2.5394,7.3135;2.0921,-2.1568,8.8995;2.2223,-.5382,7.4826;3.2517,-.8072,7.1902;1.7161,-.1469,6.5834;2.2863,.2863,8.2157;-3.9019,-2.3626,6.2351;-4.4211,-2.4291,7.2317;-3.3034,-.2697,7.0746;-3.2541,.7992,6.8325;-5.7348,2.3518,7.988;-5.5409,1.9532,6.9772;-5.5869,3.4439,7.9442;-6.7984,2.1662,8.2231;-4.8176,1.7206,9.0343;-3.7637,1.8849,8.7482;-4.9509,2.2462,9.9967;-5.0588,.2314,9.2833;-6.0448,.1022,9.7742;-4.3188,-.1793,9.9895;-5.1323,-.691,8.0849;-5.0499,-1.9435,8.2857;-5.8121,-.3366,7.2806;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264489470846</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006522482700 0.001780958662 0.032146148161 0.008421874550</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112997505 -0.008103310 0.000252582 0.000282199 0.000383046 0.000817252 0.001052265 0.001501770 0.001766785 0.002058364 0.002875638 0.003715080 0.004258642 0.005373244 0.006116015 0.006759154 0.007630827 0.007960790 0.009804276 0.010729748 0.011999475 0.014528018 0.015257221 0.017714168 0.020273308 0.020852595 0.022021425 0.026024670 0.027498251 0.031049735 0.032153371 0.033331990 0.038914292 0.039099794 0.041384740 0.042939795 0.046915792 0.047177378 0.050410924 0.052464320 0.053006850 0.054504406 0.057019531 0.057646745 0.058438192 0.058842776 0.064435854 0.067403519 0.069219781 0.071222313 0.075512602 0.076213795 0.078182551 0.080269428 0.082012367 0.082716073 0.085698334 0.092145310 0.095902266 0.099192693 0.104447397 0.106065932 0.108229166 0.111369325 0.112894572 0.113661277 0.117614012 0.118427438 0.124350868 0.127041551 0.128953088 0.135722372 0.139733191 0.143252598 0.150241764 0.156522222 0.163847459 0.167617366 0.173118933 0.176678776 0.183214951 0.194405830 0.195816372 0.202713928 0.209205983 0.212543055 0.218817468 0.227610095 0.239449727 0.261239455 0.265739321 0.288118167 0.304815367 0.320659260 0.350726649 0.378819757 0.403384743 0.433579412 0.502159636 0.528581213 0.554496195 0.605208485 0.628682694 0.637264631 0.679989212 0.748945828 0.755036602 0.764355890 0.769985057 0.776851723 0.779743973 0.798025263 0.799834103 0.803771639 0.816318403 0.825508978 0.827765578 0.837300078 0.860103966 0.862541091 0.874333506 0.889641719 0.896075049 0.903396309 0.905143826 0.910212207 0.920318059 0.937325921 0.948034850 0.954442086 0.972062936 1.016828581 1.060729608 1.072852213 1.294331238</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.46269804" y3="-1.42217605" z3="0.9910239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.38220679" y3="-1.20852915" z3="0.97015258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.89951351" y3="-1.06677268" z3="0.03996898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58850103" y3="-2.51978363" z3="1.02994755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.131565" y3="-0.75004025" z3="2.18662183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.22856809" y3="-0.94832099" z3="2.16739474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01779996" y3="0.35478891" z3="2.10403204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56345512" y3="-1.21182879" z3="3.52775953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4857899" y3="-0.99521534" z3="3.56743625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66884056" y3="-2.30263374" z3="3.62476715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.25111761" y3="-0.54869097" z3="4.72786422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.33133685" y3="-0.7639503" z3="4.6781539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.12466774" y3="0.54078426" z3="4.68956808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74565774" y3="-1.08935262" z3="6.03737236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3156331" y3="-0.75921934" z3="8.1129303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.67949836" y3="-1.69767642" z3="8.56355307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25547467" y3="-0.02086017" z3="8.93221891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90913295" y3="-0.97542547" z3="7.54332373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56406328" y3="-0.03946532" z3="7.06949967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96086763" y3="-1.73409565" z3="6.74111851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08833231" y3="-1.4294353" z3="8.60922193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31352639" y3="-2.3335627" z3="9.10433642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15784572" y3="-0.65409017" z3="9.39801733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.49240871" y3="-1.73719209" z3="8.08203935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.42624963" y3="-2.53201142" z3="7.31413864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09211093" y3="-2.16050106" z3="8.90957965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.22799703" y3="-0.52806958" z3="7.50233163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.25946888" y3="-0.79259887" z3="7.21224739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.72531537" y3="-0.13158698" z3="6.60244096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28654068" y3="0.29151966" z3="8.24336635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89781398" y3="-2.36086919" z3="6.22934166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41863141" y3="-2.42919588" z3="7.22497785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29864302" y3="-0.26988345" z3="7.07415981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.24711497" y3="0.79709618" z3="6.83170811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.7293481" y3="2.35048426" z3="7.98363313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.53377119" y3="1.95171835" z3="6.9732453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.57969421" y3="3.44225851" z3="7.93989291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.79353275" y3="2.16701156" z3="8.21637721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81513882" y3="1.71794029" z3="9.0316583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.76088122" y3="1.8805057" z3="8.74789256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.94949566" y3="2.24354057" z3="9.99295959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05844373" y3="0.22932022" z3="9.27942029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04560117" y3="0.10091093" z3="9.76763479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32041859" y3="-0.18296716" z3="9.98647217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.12965496" y3="-0.69174126" z3="8.07984199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04799919" y3="-1.94441062" z3="8.27926968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80765599" y3="-0.33638951" z3="7.27443954">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.4627,-1.4222,.991;-2.3822,-1.2085,.9702;-3.8995,-1.0668,.04;-3.5885,-2.5198,1.0299;-4.1316,-.75,2.1866;-5.2286,-.9483,2.1674;-4.0178,.3548,2.104;-3.5635,-1.2118,3.5278;-2.4858,-.9952,3.5674;-3.6688,-2.3026,3.6248;-4.2511,-.5487,4.7279;-5.3313,-.764,4.6782;-4.1247,.5408,4.6896;-3.7457,-1.0894,6.0374;-2.3156,-.7592,8.1129;-2.6795,-1.6977,8.5636;-2.2555,-.0209,8.9322;-.9091,-.9754,7.5433;-.5641,-.0395,7.0695;-.9609,-1.7341,6.7411;.0883,-1.4294,8.6092;-.3135,-2.3336,9.1043;.1578,-.6541,9.398;1.4924,-1.7372,8.082;1.4262,-2.532,7.3141;2.0921,-2.1605,8.9096;2.228,-.5281,7.5023;3.2595,-.7926,7.2122;1.7253,-.1316,6.6024;2.2865,.2915,8.2434;-3.8978,-2.3609,6.2293;-4.4186,-2.4292,7.225;-3.2986,-.2699,7.0742;-3.2471,.7971,6.8317;-5.7293,2.3505,7.9836;-5.5338,1.9517,6.9732;-5.5797,3.4423,7.9399;-6.7935,2.167,8.2164;-4.8151,1.7179,9.0317;-3.7609,1.8805,8.7479;-4.9495,2.2435,9.993;-5.0584,.2293,9.2794;-6.0456,.1009,9.7676;-4.3204,-.183,9.9865;-5.1297,-.6917,8.0798;-5.048,-1.9444,8.2793;-5.8077,-.3364,7.2744;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264407926967</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.012276693779 0.002181325994 0.033152539943 0.008421603716</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112995945 -0.009184067 0.000270402 0.000286553 0.000394186 0.000819190 0.001051159 0.001517721 0.001788670 0.002056781 0.002877455 0.003728159 0.004273725 0.005384807 0.006117031 0.006773727 0.007640556 0.007982626 0.009873871 0.010758601 0.012169523 0.014527533 0.015283582 0.017737024 0.020292070 0.021932781 0.022475904 0.026049614 0.029122842 0.031559498 0.032186595 0.033337263 0.038931347 0.039210730 0.041385062 0.042945984 0.046918396 0.047181806 0.050410720 0.052462333 0.053027404 0.054535798 0.057043236 0.057644481 0.058432771 0.059152574 0.064663323 0.067429740 0.069219199 0.071312234 0.075549993 0.076218226 0.078237375 0.080321206 0.082032964 0.082730313 0.087188167 0.092176634 0.095904851 0.099565642 0.105529386 0.106373076 0.109012448 0.111388937 0.112900166 0.113682628 0.117925142 0.120135896 0.125187403 0.127301616 0.129881845 0.135721946 0.139733080 0.143251119 0.150260368 0.157943280 0.163846085 0.168230791 0.173190123 0.176933168 0.184677365 0.194669649 0.196034019 0.202937316 0.209236990 0.214297925 0.220750751 0.227579688 0.239487656 0.261351148 0.268343307 0.288183690 0.304827515 0.320741070 0.352060230 0.378900185 0.403383753 0.433576906 0.502161584 0.528580009 0.554614068 0.605247484 0.629105254 0.638985185 0.682800682 0.753108416 0.756531129 0.765136583 0.770000368 0.777357562 0.780206195 0.798422507 0.799866931 0.804168246 0.818866705 0.825736683 0.835168557 0.837391561 0.860102658 0.863021476 0.874627667 0.891124609 0.896106396 0.903533262 0.905143787 0.910225907 0.920391823 0.937829276 0.948018595 0.955454333 0.972949820 1.018159816 1.060727878 1.072862560 1.294350464</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.48860931" y3="-1.42079914" z3="0.98753089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.39986785" y3="-1.219845" z3="0.95970453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.91954626" y3="-1.06588123" z3="0.03796289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62165357" y3="-2.5170738" z3="1.02828013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14542217" y3="-0.74350589" z3="2.18606341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.2276401" y3="-0.94248086" z3="2.16621761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03227183" y3="0.35128179" z3="2.10197484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.5717549" y3="-1.21416061" z3="3.52305245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47580841" y3="-1.01499663" z3="3.55252349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.69327582" y3="-2.31144224" z3="3.61736893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.24563416" y3="-0.54661229" z3="4.72592179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.33812" y3="-0.74625659" z3="4.68205944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.09839779" y3="0.55144493" z3="4.68715686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73859469" y3="-1.09064448" z3="6.03387676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31241813" y3="-0.76000711" z3="8.11170319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.67605607" y3="-1.69701365" z3="8.56236017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25457063" y3="-0.02123006" z3="8.92919367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90529891" y3="-0.97755021" z3="7.54636781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55940209" y3="-0.04165864" z3="7.0735161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95472495" y3="-1.735831" z3="6.74445787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08989184" y3="-1.43173388" z3="8.61379234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31125904" y3="-2.33870175" z3="9.10319852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15411517" y3="-0.65959124" z3="9.40556956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.49768336" y3="-1.73285579" z3="8.09106295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.435146" y3="-2.52268062" z3="7.31884966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09456666" y3="-2.16014219" z3="8.91729985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.2333021" y3="-0.51947011" z3="7.52235519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.26719599" y3="-0.77957259" z3="7.23578116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.73379872" y3="-0.11924397" z3="6.62326643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28795317" y3="0.29591997" z3="8.26558701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89192074" y3="-2.36157859" z3="6.22478669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41504881" y3="-2.42942455" z3="7.21916199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29356965" y3="-0.27184387" z3="7.07161564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.24135835" y3="0.79550968" z3="6.83031637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.72438826" y3="2.34860463" z3="7.97869976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.52521329" y3="1.95151847" z3="6.9673274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.57375666" y3="3.44117165" z3="7.9379069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.78982787" y3="2.16470351" z3="8.20781794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81343792" y3="1.71492494" z3="9.02893763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.75827742" y3="1.87658986" z3="8.7477771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95004201" y3="2.2402647" z3="9.99051786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05820562" y3="0.22624939" z3="9.27535944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04660911" y3="0.09845114" z3="9.76129917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32219297" y3="-0.18669229" z3="9.98401028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.12726115" y3="-0.69365368" z3="8.07455722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04611632" y3="-1.94637716" z3="8.2728738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80358422" y3="-0.33674567" z3="7.2683311">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.4886,-1.4208,.9875;-2.3999,-1.2198,.9597;-3.9195,-1.0659,.038;-3.6217,-2.5171,1.0283;-4.1454,-.7435,2.1861;-5.2276,-.9425,2.1662;-4.0323,.3513,2.102;-3.5718,-1.2142,3.5231;-2.4758,-1.015,3.5525;-3.6933,-2.3114,3.6174;-4.2456,-.5466,4.7259;-5.3381,-.7463,4.6821;-4.0984,.5514,4.6872;-3.7386,-1.0906,6.0339;-2.3124,-.76,8.1117;-2.6761,-1.697,8.5624;-2.2546,-.0212,8.9292;-.9053,-.9776,7.5464;-.5594,-.0417,7.0735;-.9547,-1.7358,6.7445;.0899,-1.4317,8.6138;-.3113,-2.3387,9.1032;.1541,-.6596,9.4056;1.4977,-1.7329,8.0911;1.4351,-2.5227,7.3188;2.0946,-2.1601,8.9173;2.2333,-.5195,7.5224;3.2672,-.7796,7.2358;1.7338,-.1192,6.6233;2.288,.2959,8.2656;-3.8919,-2.3616,6.2248;-4.415,-2.4294,7.2192;-3.2936,-.2718,7.0716;-3.2414,.7955,6.8303;-5.7244,2.3486,7.9787;-5.5252,1.9515,6.9673;-5.5738,3.4412,7.9379;-6.7898,2.1647,8.2078;-4.8134,1.7149,9.0289;-3.7583,1.8766,8.7478;-4.95,2.2403,9.9905;-5.0582,.2262,9.2754;-6.0466,.0985,9.7613;-4.3222,-.1867,9.984;-5.1273,-.6937,8.0746;-5.0461,-1.9464,8.2729;-5.8036,-.3367,7.2683;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264439614235</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011162506823 0.001841135018 0.026739561077 0.008421130443</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.112999466 -0.006581691 0.000269510 0.000302134 0.000394450 0.000840323 0.001096736 0.001605433 0.001871632 0.002394626 0.002958028 0.003794364 0.004280841 0.005399650 0.006133358 0.006841645 0.007678619 0.008113104 0.010073989 0.010779043 0.012402367 0.014572521 0.015310527 0.017788147 0.020288981 0.021947811 0.022942901 0.026062033 0.029847855 0.031605750 0.032180476 0.033410927 0.038951440 0.039236362 0.041387014 0.042954329 0.046917744 0.047182875 0.050415231 0.052465785 0.053024537 0.054540997 0.057031354 0.057672739 0.058522976 0.059153624 0.064814677 0.067570137 0.069344428 0.071304752 0.075563832 0.076218415 0.078305456 0.080365003 0.082056148 0.082765878 0.087514894 0.092173387 0.095905603 0.099601473 0.105795802 0.106718679 0.109765610 0.111453280 0.112898354 0.113686529 0.117996112 0.121049927 0.125531900 0.127871803 0.131470618 0.135725715 0.139736592 0.143282364 0.150630468 0.159763244 0.163865001 0.169150664 0.173215999 0.177183794 0.186458378 0.194672017 0.196078003 0.203526619 0.209563869 0.215000591 0.221638128 0.227938571 0.239535990 0.262313651 0.269157817 0.288179559 0.305157036 0.321463169 0.353661151 0.378904382 0.403413270 0.433641654 0.502162562 0.528595424 0.554616867 0.605247049 0.629423010 0.639998709 0.684264585 0.754126341 0.761355297 0.765557871 0.770007242 0.777449758 0.780419956 0.798517051 0.799893040 0.804367526 0.820281991 0.825765054 0.837222585 0.845136594 0.860168975 0.864490716 0.874746761 0.892065882 0.896254087 0.903664787 0.905154896 0.910225664 0.920421055 0.937822552 0.948972549 0.955619920 0.974525231 1.018261685 1.060798065 1.072879600 1.294352278</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.50894321" y3="-1.42788065" z3="0.97989204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.42487708" y3="-1.23011017" z3="0.94552422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.94628582" y3="-1.06969273" z3="0.03182346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64789032" y3="-2.52086739" z3="1.02549221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.15345276" y3="-0.74482539" z3="2.18299126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.24649676" y3="-0.93268118" z3="2.17536003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03293124" y3="0.35045742" z3="2.09586723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.57817582" y3="-1.21553507" z3="3.51682812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49646153" y3="-1.01427684" z3="3.5428786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.69933684" y3="-2.30597264" z3="3.61532212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.24252099" y3="-0.53991728" z3="4.72376305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.32945631" y3="-0.73561955" z3="4.68358097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.09665586" y3="0.55015176" z3="4.68698987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73200416" y3="-1.08939372" z3="6.02952794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30929935" y3="-0.76595449" z3="8.11204706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.67751061" y3="-1.71062825" z3="8.55311777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25694722" y3="-0.03237513" z3="8.94018087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89819879" y3="-0.97514716" z3="7.54993332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54729788" y3="-0.03019524" z3="7.08806541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94210729" y3="-1.72717868" z3="6.7351172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09250829" y3="-1.4346726" z3="8.62129683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30815592" y3="-2.34503397" z3="9.10460576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15060374" y3="-0.66592072" z3="9.41709641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.50356121" y3="-1.72881973" z3="8.10290739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.4486731" y3="-2.51677533" z3="7.3301983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10023995" y3="-2.15376643" z3="8.92743186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.23548844" y3="-0.51446334" z3="7.54005836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.27002596" y3="-0.77213951" z3="7.25605396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.73722811" y3="-0.11194146" z3="6.64255705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28546309" y3="0.29791007" z3="8.28680068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88457715" y3="-2.36113542" z3="6.21812151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41131692" y3="-2.42984703" z3="7.21276599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.28680632" y3="-0.2727024" z3="7.06935601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.23405554" y3="0.7967594" z3="6.8319052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.71698221" y3="2.34865436" z3="7.97259716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.5160768" y3="1.95112237" z3="6.96261312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.56528762" y3="3.44037091" z3="7.93169074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.78310243" y3="2.16601409" z3="8.19856231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81026039" y3="1.71299699" z3="9.02561565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.75344662" y3="1.87535489" z3="8.74883758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95061608" y3="2.23690064" z3="9.98817835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05735631" y3="0.22353161" z3="9.26917841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04798916" y3="0.09561205" z3="9.75134266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3244677" y3="-0.19060542" z3="9.98075087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1229668" y3="-0.69511605" z3="8.06693446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04360493" y3="-1.94839366" z3="8.26401233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.79735718" y3="-0.33691464" z3="7.25958015">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.5089,-1.4279,.9799;-2.4249,-1.2301,.9455;-3.9463,-1.0697,.0318;-3.6479,-2.5209,1.0255;-4.1535,-.7448,2.183;-5.2465,-.9327,2.1754;-4.0329,.3505,2.0959;-3.5782,-1.2155,3.5168;-2.4965,-1.0143,3.5429;-3.6993,-2.306,3.6153;-4.2425,-.5399,4.7238;-5.3295,-.7356,4.6836;-4.0967,.5502,4.687;-3.732,-1.0894,6.0295;-2.3093,-.766,8.112;-2.6775,-1.7106,8.5531;-2.2569,-.0324,8.9402;-.8982,-.9751,7.5499;-.5473,-.0302,7.0881;-.9421,-1.7272,6.7351;.0925,-1.4347,8.6213;-.3082,-2.345,9.1046;.1506,-.6659,9.4171;1.5036,-1.7288,8.1029;1.4487,-2.5168,7.3302;2.1002,-2.1538,8.9274;2.2355,-.5145,7.5401;3.27,-.7721,7.2561;1.7372,-.1119,6.6426;2.2855,.2979,8.2868;-3.8846,-2.3611,6.2181;-4.4113,-2.4298,7.2128;-3.2868,-.2727,7.0694;-3.2341,.7968,6.8319;-5.717,2.3487,7.9726;-5.5161,1.9511,6.9626;-5.5653,3.4404,7.9317;-6.7831,2.166,8.1986;-4.8103,1.713,9.0256;-3.7534,1.8754,8.7488;-4.9506,2.2369,9.9882;-5.0574,.2235,9.2692;-6.048,.0956,9.7513;-4.3245,-.1906,9.9808;-5.123,-.6951,8.0669;-5.0436,-1.9484,8.264;-5.7974,-.3369,7.2596;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264457227233</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006962296428 0.001467752430 0.034332451584 0.008421594468</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113014189 -0.005309315 0.000269057 0.000340559 0.000473819 0.000841168 0.001108711 0.001693603 0.001941537 0.002705106 0.003396910 0.003832728 0.004791578 0.005420911 0.006148362 0.006847377 0.007702183 0.008233744 0.010276362 0.010823819 0.012711527 0.014642304 0.015534068 0.017872210 0.020302833 0.021947576 0.022977005 0.026066321 0.029955117 0.031765296 0.032271729 0.033458882 0.039052473 0.039292065 0.041393024 0.042953778 0.046931128 0.047183042 0.050430699 0.052466753 0.053144829 0.054540278 0.057097890 0.057709492 0.058666616 0.059150414 0.064866251 0.067725878 0.069386116 0.071586722 0.075564613 0.076223034 0.078301202 0.080362082 0.082110003 0.082914526 0.087585026 0.092174491 0.095920121 0.099598932 0.105893054 0.106776828 0.109965457 0.111513962 0.112905056 0.113686348 0.118011723 0.121269558 0.125583668 0.128111229 0.132215584 0.135726562 0.139739623 0.143345772 0.151345484 0.160440178 0.163896183 0.170134989 0.173263387 0.177284274 0.187470464 0.194756898 0.196995362 0.204702248 0.210326582 0.215039041 0.221600018 0.228702318 0.239820369 0.263296341 0.269098778 0.288461578 0.305666827 0.322974158 0.353837706 0.378979365 0.403467460 0.433671246 0.502339400 0.528596924 0.554622869 0.605254810 0.629564676 0.640298407 0.684445770 0.754239061 0.765105244 0.766297065 0.770007598 0.777534803 0.780420920 0.798515895 0.799913474 0.804382964 0.820590646 0.825764994 0.837256506 0.850165560 0.860258943 0.866344003 0.874746815 0.892323169 0.896888272 0.903749817 0.905262595 0.910244415 0.920877786 0.938105602 0.950234336 0.955618832 0.975701125 1.018650243 1.060806411 1.072936341 1.294357866</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.53030987" y3="-1.43167543" z3="0.97577021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.44223394" y3="-1.24217983" z3="0.93027108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.97209699" y3="-1.07494874" z3="0.02926549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.68015723" y3="-2.52608852" z3="1.02417021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16355693" y3="-0.73949297" z3="2.1833445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.25419893" y3="-0.92086878" z3="2.18146668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03102112" y3="0.35683334" z3="2.09339049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58350745" y3="-1.21299777" z3="3.51517687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49075177" y3="-1.02406732" z3="3.5336931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.71427351" y3="-2.30591784" z3="3.61368487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.23672078" y3="-0.53722385" z3="4.72288541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.32955135" y3="-0.72331618" z3="4.68845269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.08098569" y3="0.55495201" z3="4.68345741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72781337" y3="-1.08773336" z3="6.02720665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30622803" y3="-0.76698889" z3="8.11219198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.6700667" y3="-1.70680124" z3="8.55565178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25381652" y3="-0.03289178" z3="8.93372814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89534944" y3="-0.97780602" z3="7.55299423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55052354" y3="-0.04139995" z3="7.08619419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93953776" y3="-1.7318915" z3="6.7497321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09445816" y3="-1.43714779" z3="8.62227598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3052702" y3="-2.34884203" z3="9.1021243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15047543" y3="-0.67159652" z3="9.42010859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.50547263" y3="-1.72875361" z3="8.10678618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.45261608" y3="-2.50881031" z3="7.32035622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09612887" y3="-2.16735489" z3="8.93585639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24377724" y3="-0.50216121" z3="7.56070664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.28018366" y3="-0.7550551" z3="7.27835072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75121571" y3="-0.08877759" z3="6.66023483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28816354" y3="0.30310325" z3="8.32113313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88175651" y3="-2.36006165" z3="6.21279723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.40731113" y3="-2.43234388" z3="7.20620268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2825947" y3="-0.27376779" z3="7.06961612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.22900351" y3="0.79502398" z3="6.83292628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.71295594" y3="2.3458815" z3="7.96633538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.50904259" y3="1.94787802" z3="6.95699606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.56074365" y3="3.43754868" z3="7.92537723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.77971006" y3="2.16395632" z3="8.18944635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80947137" y3="1.71031534" z3="9.02171567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.75226248" y3="1.87201427" z3="8.74781028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9520051" y3="2.23471444" z3="9.98278405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05711885" y3="0.22144489" z3="9.26471176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04844613" y3="0.0938665" z3="9.74465528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32571467" y3="-0.19337036" z3="9.97699824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.12033377" y3="-0.69683183" z3="8.06292413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04066435" y3="-1.95007459" z3="8.25929574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.79286939" y3="-0.33895611" z3="7.25409829">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.5303,-1.4317,.9758;-2.4422,-1.2422,.9303;-3.9721,-1.0749,.0293;-3.6802,-2.5261,1.0242;-4.1636,-.7395,2.1833;-5.2542,-.9209,2.1815;-4.031,.3568,2.0934;-3.5835,-1.213,3.5152;-2.4908,-1.0241,3.5337;-3.7143,-2.3059,3.6137;-4.2367,-.5372,4.7229;-5.3296,-.7233,4.6885;-4.081,.555,4.6835;-3.7278,-1.0877,6.0272;-2.3062,-.767,8.1122;-2.6701,-1.7068,8.5557;-2.2538,-.0329,8.9337;-.8953,-.9778,7.553;-.5505,-.0414,7.0862;-.9395,-1.7319,6.7497;.0945,-1.4371,8.6223;-.3053,-2.3488,9.1021;.1505,-.6716,9.4201;1.5055,-1.7288,8.1068;1.4526,-2.5088,7.3204;2.0961,-2.1674,8.9359;2.2438,-.5022,7.5607;3.2802,-.7551,7.2784;1.7512,-.0888,6.6602;2.2882,.3031,8.3211;-3.8818,-2.3601,6.2128;-4.4073,-2.4323,7.2062;-3.2826,-.2738,7.0696;-3.229,.795,6.8329;-5.713,2.3459,7.9663;-5.509,1.9479,6.957;-5.5607,3.4375,7.9254;-6.7797,2.164,8.1894;-4.8095,1.7103,9.0217;-3.7523,1.872,8.7478;-4.952,2.2347,9.9828;-5.0571,.2214,9.2647;-6.0484,.0939,9.7447;-4.3257,-.1934,9.977;-5.1203,-.6968,8.0629;-5.0407,-1.9501,8.2593;-5.7929,-.339,7.2541;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264438964235</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004934917907 0.001326628977 0.030209845590 0.008420527559</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113024438 -0.004816712 0.000283335 0.000348865 0.000633550 0.000867522 0.001108776 0.001766744 0.002109301 0.002720039 0.003548740 0.003842715 0.005352473 0.006131643 0.006536183 0.007290820 0.007700419 0.008269923 0.010271392 0.010863420 0.012784000 0.014650728 0.015822042 0.017860858 0.020353207 0.021947382 0.023070806 0.026076874 0.029950731 0.031995755 0.032673801 0.033453523 0.039069967 0.039466817 0.041391872 0.042972010 0.046962728 0.047185149 0.050428574 0.052466340 0.053503319 0.054551901 0.057417195 0.057723827 0.058664101 0.059184423 0.064903141 0.067780236 0.069393401 0.072085510 0.075623035 0.076223150 0.078408930 0.080386108 0.082188312 0.083351315 0.087594734 0.092186092 0.096032699 0.099600543 0.105951017 0.106787601 0.109957076 0.111630249 0.112925016 0.113688389 0.118010304 0.121308541 0.125580299 0.128171191 0.132361144 0.135741139 0.139741048 0.143410785 0.151832572 0.160447833 0.163893379 0.170674425 0.173363788 0.177278519 0.187778466 0.194751099 0.197983982 0.206430165 0.211299109 0.215061295 0.222355214 0.229124505 0.239916106 0.263449399 0.269268123 0.288949756 0.306344773 0.324967313 0.353951016 0.379553441 0.403512050 0.434789644 0.502844435 0.528683850 0.554622703 0.605257700 0.629588649 0.640298862 0.684610918 0.754238523 0.765608294 0.767243696 0.770023379 0.777951572 0.780648953 0.798578480 0.799914491 0.804412131 0.820605432 0.825767998 0.837719875 0.852606175 0.860273727 0.867133869 0.875179088 0.892450762 0.897096247 0.904721386 0.906133117 0.910369990 0.921147338 0.938674342 0.950677057 0.955618861 0.976365308 1.018995715 1.060821177 1.073095648 1.294381988</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.55445036" y3="-1.42991943" z3="0.97197019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.46428895" y3="-1.25316675" z3="0.92917812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.99819505" y3="-1.06118735" z3="0.03029159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71036707" y3="-2.52247159" z3="1.01346224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.17546419" y3="-0.73896788" z3="2.17909553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.26865339" y3="-0.90962061" z3="2.17888399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03837354" y3="0.35501089" z3="2.09482076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58864678" y3="-1.2211914" z3="3.50664486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49686218" y3="-1.03953171" z3="3.52088272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.7266534" y3="-2.31227269" z3="3.60464338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.23051878" y3="-0.53393117" z3="4.72157322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.32298169" y3="-0.71350691" z3="4.69371715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06731726" y3="0.55624403" z3="4.67923855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7201598" y3="-1.0868445" z3="6.02458111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30226056" y3="-0.76809435" z3="8.11098646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.66922685" y3="-1.71008097" z3="8.55193538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25207147" y3="-0.03486368" z3="8.93573303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88942474" y3="-0.97784806" z3="7.55563214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53803971" y3="-0.03340294" z3="7.09656786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92938195" y3="-1.72859643" z3="6.74205526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0961479" y3="-1.43980141" z3="8.63070166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30560072" y3="-2.36021154" z3="9.10003942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.14268936" y3="-0.67889591" z3="9.43785851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.51446274" y3="-1.72088779" z3="8.12143333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.46811468" y3="-2.50014776" z3="7.34092072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10561147" y3="-2.15250612" z3="8.94560624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24552488" y3="-0.49918151" z3="7.57766378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.28367211" y3="-0.75051319" z3="7.29928702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7519011" y3="-0.09215336" z3="6.68259897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28838778" y3="0.30566555" z3="8.32701475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87508603" y3="-2.35850495" z3="6.20886853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.40380671" y3="-2.43005826" z3="7.2020907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27647303" y3="-0.27350268" z3="7.06694295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.22224323" y3="0.79471848" z3="6.83074736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.70864732" y3="2.34330019" z3="7.95959801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.50163235" y3="1.94584148" z3="6.95043636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.55557576" y3="3.43524498" z3="7.9199846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.77612845" y3="2.1617696" z3="8.1792821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80825382" y3="1.70768086" z3="9.01768479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.75062069" y3="1.86834078" z3="8.74638777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95307268" y3="2.23253544" z3="9.97794884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05647646" y3="0.2191028" z3="9.26039574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04878915" y3="0.09165708" z3="9.73820741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32650144" y3="-0.19593948" z3="9.973992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.11685618" y3="-0.6982157" z3="8.05727644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.03677277" y3="-1.9518522" z3="8.25278094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.78812157" y3="-0.33990458" z3="7.24770937">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.5545,-1.4299,.972;-2.4643,-1.2532,.9292;-3.9982,-1.0612,.0303;-3.7104,-2.5225,1.0135;-4.1755,-.739,2.1791;-5.2687,-.9096,2.1789;-4.0384,.355,2.0948;-3.5886,-1.2212,3.5066;-2.4969,-1.0395,3.5209;-3.7267,-2.3123,3.6046;-4.2305,-.5339,4.7216;-5.323,-.7135,4.6937;-4.0673,.5562,4.6792;-3.7202,-1.0868,6.0246;-2.3023,-.7681,8.111;-2.6692,-1.7101,8.5519;-2.2521,-.0349,8.9357;-.8894,-.9778,7.5556;-.538,-.0334,7.0966;-.9294,-1.7286,6.7421;.0961,-1.4398,8.6307;-.3056,-2.3602,9.1;.1427,-.6789,9.4379;1.5145,-1.7209,8.1214;1.4681,-2.5001,7.3409;2.1056,-2.1525,8.9456;2.2455,-.4992,7.5777;3.2837,-.7505,7.2993;1.7519,-.0922,6.6826;2.2884,.3057,8.327;-3.8751,-2.3585,6.2089;-4.4038,-2.4301,7.2021;-3.2765,-.2735,7.0669;-3.2222,.7947,6.8307;-5.7086,2.3433,7.9596;-5.5016,1.9458,6.9504;-5.5556,3.4352,7.92;-6.7761,2.1618,8.1793;-4.8083,1.7077,9.0177;-3.7506,1.8683,8.7464;-4.9531,2.2325,9.9779;-5.0565,.2191,9.2604;-6.0488,.0917,9.7382;-4.3265,-.1959,9.974;-5.1169,-.6982,8.0573;-5.0368,-1.9519,8.2528;-5.7881,-.3399,7.2477;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264416139683</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006151518303 0.001275191270 0.042650774126 0.008421681749</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113026271 -0.004721877 0.000282855 0.000348882 0.000661767 0.000900328 0.001140900 0.001776805 0.002218238 0.002731658 0.003548346 0.003854423 0.005348783 0.006132312 0.006666902 0.007677644 0.008260753 0.009186674 0.010642196 0.011164433 0.012830585 0.014657905 0.015848460 0.018294909 0.020353237 0.021981933 0.023689740 0.026248786 0.029988209 0.032036896 0.032666069 0.033910749 0.039101068 0.039556463 0.041419415 0.043086809 0.046968929 0.047198697 0.050454646 0.052480443 0.053813112 0.054583609 0.057717480 0.057880139 0.058756897 0.059595282 0.064984101 0.067776470 0.069468778 0.072327993 0.075690198 0.076255505 0.078855437 0.080450080 0.082278338 0.084028385 0.087594340 0.092332267 0.096221145 0.099665703 0.105972832 0.106990943 0.110003935 0.112062432 0.112942797 0.113688880 0.118027039 0.121307112 0.125702444 0.128178282 0.132381954 0.135740549 0.139746110 0.143493493 0.151826294 0.160524822 0.163933953 0.170844405 0.173774817 0.177333824 0.187846073 0.194800330 0.198257085 0.207779824 0.211682454 0.215114637 0.223096324 0.229095060 0.239935838 0.263561123 0.269317872 0.289269088 0.306824813 0.325445248 0.354392500 0.380910768 0.403518948 0.438553735 0.502893740 0.528812045 0.554630095 0.605469883 0.629607558 0.640471220 0.685673203 0.754315435 0.765607714 0.767245132 0.770023265 0.777952310 0.780658651 0.798578111 0.799917303 0.804561686 0.821006210 0.825772502 0.838454101 0.853782456 0.860275015 0.867133695 0.875751298 0.893109532 0.897095013 0.904930673 0.908348794 0.910698743 0.921147551 0.939188821 0.950813419 0.955627929 0.976932941 1.019062809 1.060886895 1.073121283 1.294391184</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.57672911" y3="-1.43142848" z3="0.96629125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.48849872" y3="-1.25679368" z3="0.9133176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.01988489" y3="-1.06601071" z3="0.02596951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73779111" y3="-2.52189229" z3="1.01454267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.18622532" y3="-0.73664975" z3="2.18024155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.27908323" y3="-0.90406939" z3="2.19036233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04407588" y3="0.35580725" z3="2.08945992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59741411" y3="-1.2172992" z3="3.5051186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50707849" y3="-1.0391904" z3="3.5126152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.73903445" y3="-2.30745825" z3="3.60522701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.22906045" y3="-0.53505272" z3="4.71872157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.32225553" y3="-0.70755936" z3="4.69351584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06013459" y3="0.55499377" z3="4.67836649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71431227" y3="-1.08937255" z3="6.02064748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29931904" y3="-0.77240802" z3="8.11049993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.66832066" y3="-1.71902394" z3="8.54477344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25388909" y3="-0.04282358" z3="8.94185335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88360315" y3="-0.97731009" z3="7.55896478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53153282" y3="-0.03197989" z3="7.10436816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92080502" y3="-1.7244663" z3="6.74230168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09901588" y3="-1.44276863" z3="8.63382239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29824998" y3="-2.35333232" z3="9.10797502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.14771516" y3="-0.68143155" z3="9.43059364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.51534178" y3="-1.72522919" z3="8.12809825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.47472252" y3="-2.49998798" z3="7.33867537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10310667" y3="-2.16242569" z3="8.95624787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.25208484" y3="-0.49215113" z3="7.5979651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.29355584" y3="-0.7362004" z3="7.32343023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76634138" y3="-0.07183616" z3="6.69621106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28458608" y3="0.30632342" z3="8.36966553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86785412" y3="-2.36090778" z3="6.20541586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.39910257" y3="-2.43210987" z3="7.19791505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27056885" y3="-0.27626756" z3="7.06376915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.21600562" y3="0.79352915" z3="6.83004531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.70250652" y3="2.34232896" z3="7.95121038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.49151693" y3="1.94526732" z3="6.94238155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.55002644" y3="3.43443806" z3="7.91246761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.77111002" y3="2.15960779" z3="8.1666988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80588712" y3="1.7067674" z3="9.0127934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74646688" y3="1.86893607" z3="8.74607433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95549859" y3="2.23072576" z3="9.97400163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05487205" y3="0.21746507" z3="9.25414312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.0486683" y3="0.08968321" z3="9.72941456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32689666" y3="-0.19745696" z3="9.97014819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1129638" y3="-0.69984979" z3="8.05128933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.03426374" y3="-1.95286599" z3="8.24759809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.78244804" y3="-0.34092634" z3="7.24014266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.5767,-1.4314,.9663;-2.4885,-1.2568,.9133;-4.0199,-1.066,.026;-3.7378,-2.5219,1.0145;-4.1862,-.7366,2.1802;-5.2791,-.9041,2.1904;-4.0441,.3558,2.0895;-3.5974,-1.2173,3.5051;-2.5071,-1.0392,3.5126;-3.739,-2.3075,3.6052;-4.2291,-.5351,4.7187;-5.3223,-.7076,4.6935;-4.0601,.555,4.6784;-3.7143,-1.0894,6.0206;-2.2993,-.7724,8.1105;-2.6683,-1.719,8.5448;-2.2539,-.0428,8.9419;-.8836,-.9773,7.559;-.5315,-.032,7.1044;-.9208,-1.7245,6.7423;.099,-1.4428,8.6338;-.2982,-2.3533,9.108;.1477,-.6814,9.4306;1.5153,-1.7252,8.1281;1.4747,-2.5,7.3387;2.1031,-2.1624,8.9562;2.2521,-.4922,7.598;3.2936,-.7362,7.3234;1.7663,-.0718,6.6962;2.2846,.3063,8.3697;-3.8679,-2.3609,6.2054;-4.3991,-2.4321,7.1979;-3.2706,-.2763,7.0638;-3.216,.7935,6.83;-5.7025,2.3423,7.9512;-5.4915,1.9453,6.9424;-5.55,3.4344,7.9125;-6.7711,2.1596,8.1667;-4.8059,1.7068,9.0128;-3.7465,1.8689,8.7461;-4.9555,2.2307,9.974;-5.0549,.2175,9.2541;-6.0487,.0897,9.7294;-4.3269,-.1975,9.9701;-5.113,-.6998,8.0513;-5.0343,-1.9529,8.2476;-5.7824,-.3409,7.2401;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264382322714</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007106720978 0.001448493938 0.029617345680 0.008421523626</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113025112 -0.006015494 0.000283325 0.000367340 0.000671478 0.000901279 0.001238995 0.001777052 0.002217967 0.002779616 0.003596191 0.003898945 0.005412507 0.006221372 0.006753378 0.007679742 0.008256440 0.009189490 0.010700912 0.011761867 0.013122216 0.014847725 0.015853403 0.018628067 0.020985975 0.022274057 0.024489218 0.026650584 0.030054282 0.032032865 0.032901599 0.035811573 0.039541791 0.039588484 0.041507559 0.043313013 0.046986567 0.047248777 0.050517082 0.052540808 0.053910569 0.054629194 0.057721990 0.058093020 0.058893166 0.059891244 0.065016003 0.067878512 0.069451227 0.072418215 0.075727283 0.076310612 0.079256501 0.080520135 0.082329263 0.083963380 0.087637924 0.092415529 0.096250581 0.100005031 0.106014939 0.107120156 0.110011360 0.112745204 0.112955192 0.113690261 0.118030507 0.121348435 0.126003045 0.128184966 0.132380681 0.135929176 0.139748139 0.143589531 0.152056090 0.160631995 0.163961247 0.170834561 0.174803744 0.177522663 0.187895369 0.194794171 0.198286526 0.208344929 0.211735659 0.215110427 0.223119907 0.229177542 0.240143191 0.263704021 0.270031952 0.289656856 0.307215395 0.325426298 0.354450020 0.382400203 0.403538470 0.443605735 0.503809910 0.528809086 0.554655475 0.606278427 0.629693864 0.640786521 0.685981425 0.754392473 0.766187514 0.767811789 0.770125805 0.778712678 0.781937330 0.798968362 0.799919909 0.804661071 0.821097533 0.825772652 0.838954010 0.853843736 0.860275923 0.867151328 0.876101586 0.893795929 0.897107948 0.904938698 0.909357393 0.911249236 0.921281193 0.939329062 0.950864209 0.955651499 0.977570366 1.019061136 1.061692301 1.073143868 1.294447572</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.59652487" y3="-1.43708027" z3="0.96085445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.50628629" y3="-1.26823612" z3="0.89426696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.04833809" y3="-1.0719125" z3="0.02202923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.76740846" y3="-2.52790696" z3="1.01355244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.19434546" y3="-0.7305569" z3="2.18038488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.28989902" y3="-0.88902986" z3="2.19885632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04222545" y3="0.36223552" z3="2.08786192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60268864" y3="-1.21740257" z3="3.50146754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50887809" y3="-1.04760934" z3="3.50243888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.75164826" y3="-2.30632885" z3="3.60333762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.22428254" y3="-0.52563362" z3="4.72040589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.32089851" y3="-0.6898035" z3="4.70104366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.05024693" y3="0.56146935" z3="4.67964759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70888986" y3="-1.08753259" z3="6.01908164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29477061" y3="-0.77487638" z3="8.1109808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.65932671" y3="-1.71946283" z3="8.54535024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25129821" y3="-0.04568374" z3="8.93854038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87816681" y3="-0.97609727" z3="7.56078556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53109682" y3="-0.0330878" z3="7.105884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91246214" y3="-1.72392852" z3="6.74893212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10168365" y3="-1.44215417" z3="8.63810778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30392044" y3="-2.37273096" z3="9.09463916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13826317" y3="-0.68838052" z3="9.45806587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.52337409" y3="-1.71585613" z3="8.13819794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.48352927" y3="-2.48472198" z3="7.34162392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10526979" y3="-2.16442885" z3="8.96701241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.25830819" y3="-0.48344235" z3="7.6169166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.29611792" y3="-0.73151623" z3="7.34239128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7706367" y3="-0.06555539" z3="6.72209855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29392681" y3="0.31202752" z3="8.3755817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86296439" y3="-2.36140669" z3="6.19820713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.39395787" y3="-2.43667244" z3="7.19056396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26515081" y3="-0.27783038" z3="7.06534437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.21039675" y3="0.79196388" z3="6.83281136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.69837905" y3="2.33911979" z3="7.94297178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.48425017" y3="1.94056088" z3="6.93629677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54669267" y3="3.43060804" z3="7.90260178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.76718466" y3="2.15671622" z3="8.15529525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80532147" y3="1.70464985" z3="9.00812494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74522464" y3="1.86772792" z3="8.74534799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95862272" y3="2.22917461" z3="9.96770917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05410856" y3="0.21520864" z3="9.24926992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04894011" y3="0.08700932" z3="9.72211011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32732409" y3="-0.1992729" z3="9.96649437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.10903345" y3="-0.70255961" z3="8.04643463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.03051625" y3="-1.95663755" z3="8.24145715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.77692373" y3="-0.34379847" z3="7.23397383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-3.5965,-1.4371,.9609;-2.5063,-1.2682,.8943;-4.0483,-1.0719,.022;-3.7674,-2.5279,1.0136;-4.1943,-.7306,2.1804;-5.2899,-.889,2.1989;-4.0422,.3622,2.0879;-3.6027,-1.2174,3.5015;-2.5089,-1.0476,3.5024;-3.7516,-2.3063,3.6033;-4.2243,-.5256,4.7204;-5.3209,-.6898,4.701;-4.0502,.5615,4.6796;-3.7089,-1.0875,6.0191;-2.2948,-.7749,8.111;-2.6593,-1.7195,8.5454;-2.2513,-.0457,8.9385;-.8782,-.9761,7.5608;-.5311,-.0331,7.1059;-.9125,-1.7239,6.7489;.1017,-1.4422,8.6381;-.3039,-2.3727,9.0946;.1383,-.6884,9.4581;1.5234,-1.7159,8.1382;1.4835,-2.4847,7.3416;2.1053,-2.1644,8.967;2.2583,-.4834,7.6169;3.2961,-.7315,7.3424;1.7706,-.0656,6.7221;2.2939,.312,8.3756;-3.863,-2.3614,6.1982;-4.394,-2.4367,7.1906;-3.2652,-.2778,7.0653;-3.2104,.792,6.8328;-5.6984,2.3391,7.943;-5.4843,1.9406,6.9363;-5.5467,3.4306,7.9026;-6.7672,2.1567,8.1553;-4.8053,1.7046,9.0081;-3.7452,1.8677,8.7453;-4.9586,2.2292,9.9677;-5.0541,.2152,9.2493;-6.0489,.087,9.7221;-4.3273,-.1993,9.9665;-5.109,-.7026,8.0464;-5.0305,-1.9566,8.2415;-5.7769,-.3438,7.234;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264320316293</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010049790980 0.001770640656 0.034803674186 0.008421963286</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113027026 -0.007109262 0.000285709 0.000367228 0.000763162 0.000958170 0.001241307 0.001777329 0.002251144 0.002775378 0.003599917 0.004002044 0.005427255 0.006378913 0.007130369 0.007689361 0.008335531 0.009259376 0.010792012 0.011806825 0.013090863 0.015263809 0.015848194 0.018648788 0.021282069 0.023054943 0.024758103 0.026734104 0.030065154 0.032054462 0.033159232 0.037958517 0.039537870 0.041223898 0.042445690 0.044491030 0.047090064 0.047467584 0.050541197 0.052599175 0.053954178 0.054720702 0.057721705 0.058270136 0.059021335 0.059894922 0.065011753 0.067936625 0.069601795 0.072582794 0.075794979 0.076367381 0.079357735 0.080509376 0.082326112 0.084451382 0.087679643 0.092418557 0.096301697 0.100206713 0.106166632 0.107130682 0.110014821 0.112930156 0.112999984 0.113709095 0.118029874 0.121372189 0.126066354 0.128231860 0.132392687 0.136617169 0.139749471 0.143606755 0.152483785 0.160631732 0.163959878 0.171063251 0.176239299 0.178147052 0.187917456 0.194930250 0.198285194 0.208558197 0.211735469 0.215126862 0.223172978 0.229155104 0.240161383 0.263680328 0.270300393 0.290109863 0.307472330 0.325627152 0.354492149 0.383988604 0.403562395 0.447350905 0.507811008 0.529147725 0.554790438 0.607127101 0.629782674 0.641009034 0.686251415 0.754392357 0.766580256 0.768318729 0.770277593 0.779142242 0.789068907 0.799905144 0.800238856 0.804866841 0.821176751 0.825798165 0.839488810 0.854554370 0.860498900 0.867173265 0.876688760 0.893966870 0.897176723 0.904939113 0.909689612 0.911374818 0.921614508 0.939348377 0.950864879 0.955651282 0.977899972 1.019165332 1.062708778 1.073237937 1.294567061</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.6211695" y3="-1.43528738" z3="0.95791305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.52935544" y3="-1.27791944" z3="0.89134633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.07688754" y3="-1.0616175" z3="0.02361463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7970295" y3="-2.52437522" z3="1.00530293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.20638726" y3="-0.73096086" z3="2.17576498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.30301628" y3="-0.87906309" z3="2.19616858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04773927" y3="0.36079418" z3="2.08737867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60740251" y3="-1.22194004" z3="3.49432015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51192966" y3="-1.0609093" z3="3.48925751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.76520226" y3="-2.31046954" z3="3.59633976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21670876" y3="-0.52172296" z3="4.71882626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.03301364" y3="0.56581619" z3="4.67467455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70243791" y3="-1.08401262" z3="6.01607691">
                           <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="-0.87508703" y3="-0.98075321" z3="7.56636388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90690705" y3="-1.72526865" z3="6.74787595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10221717" y3="-1.44814948" z3="8.6444822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29279763" y3="-2.36369882" z3="9.10772029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.52530687" y3="-1.71837729" z3="8.14712112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.49404095" y3="-2.48573796" z3="7.35470533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10925715" y3="-2.15646709" z3="8.97121549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26048418" y3="-0.48119984" z3="7.63335061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.30484402" y3="-0.72153653" z3="7.36426573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28950407" y3="0.3098657" z3="8.41038537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85907594" y3="-2.35679038" z3="6.19324958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.39010723" y3="-2.43398365" z3="7.18517422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25948875" y3="-0.27678184" z3="7.06417264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.20325537" y3="0.79329266" z3="6.83410083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54342497" y3="3.42642154" z3="7.89472657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.76474197" y3="2.15212467" z3="8.1435646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.8052613" y3="1.70171046" z3="9.0033002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74520525" y3="1.86410687" z3="8.74313829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9611151" y3="2.22760352" z3="9.96103144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0533483" y3="0.2127898" z3="9.24510424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04852317" y3="0.08423322" z3="9.71652995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.10502498" y3="-0.70451494" z3="8.04153348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02519746" y3="-1.9582978" z3="8.23641357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.77215752" y3="-0.34665432" z3="7.22863425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-3.6212,-1.4353,.9579;-2.5294,-1.2779,.8913;-4.0769,-1.0616,.0236;-3.797,-2.5244,1.0053;-4.2064,-.731,2.1758;-5.303,-.8791,2.1962;-4.0477,.3608,2.0874;-3.6074,-1.2219,3.4943;-2.5119,-1.0609,3.4893;-3.7652,-2.3105,3.5963;-4.2167,-.5217,4.7188;-5.3135,-.6786,4.7069;-4.033,.5658,4.6747;-3.7024,-1.084,6.0161;-2.2914,-.7763,8.1119;-2.6586,-1.7207,8.5458;-2.2474,-.0474,8.9395;-.8751,-.9808,7.5664;-.522,-.0326,7.1169;-.9069,-1.7253,6.7479;.1022,-1.4481,8.6445;-.2928,-2.3637,9.1077;.14,-.6928,9.4468;1.5253,-1.7184,8.1471;1.494,-2.4857,7.3547;2.1093,-2.1565,8.9712;2.2605,-.4812,7.6334;3.3048,-.7215,7.3643;1.7787,-.0533,6.7354;2.2895,.3099,8.4104;-3.8591,-2.3568,6.1932;-4.3901,-2.434,7.1852;-3.2595,-.2768,7.0642;-3.2033,.7933,6.8341;-5.6954,2.3345,7.9349;-5.4773,1.9356,6.9289;-5.5434,3.4264,7.8947;-6.7647,2.1521,8.1436;-4.8053,1.7017,9.0033;-3.7452,1.8641,8.7431;-4.9611,2.2276,9.961;-5.0533,.2128,9.2451;-6.0485,.0842,9.7165;-4.3273,-.2013,9.9634;-5.105,-.7045,8.0415;-5.0252,-1.9583,8.2364;-5.7722,-.3467,7.2286;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264327135322</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007792499477 0.001603247263 0.027746606114 0.008422107231</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113024987 -0.005899766 0.000284429 0.000386779 0.000875972 0.001109980 0.001458952 0.001796180 0.002254864 0.002787887 0.003602214 0.003994458 0.005430679 0.006418465 0.007133381 0.007698951 0.008417297 0.009246795 0.011131371 0.011805452 0.013485881 0.015415157 0.016482207 0.018851742 0.021263868 0.023491531 0.024728979 0.026733645 0.030066513 0.032081056 0.033195612 0.038504925 0.039565099 0.041370099 0.042999675 0.046652268 0.047217471 0.048817818 0.050538440 0.052589490 0.053983933 0.054838813 0.057729312 0.058284603 0.058997524 0.060378618 0.065047106 0.067959597 0.069566999 0.072731731 0.075846583 0.076437945 0.079352747 0.080569053 0.082329422 0.084891994 0.087681829 0.092576292 0.096724368 0.100228682 0.106315116 0.107145501 0.110017698 0.112920100 0.112995185 0.113712549 0.118034722 0.121371451 0.126131225 0.128253913 0.132391610 0.137296647 0.139750862 0.143607571 0.152611585 0.160633050 0.163963256 0.171548341 0.176756996 0.179396818 0.187914950 0.195216120 0.198285740 0.208736076 0.211870153 0.215126075 0.223258241 0.229567651 0.240204647 0.263871103 0.270514904 0.290152171 0.307571577 0.325623987 0.354684608 0.385362164 0.403595364 0.448465255 0.511479095 0.529713334 0.555613426 0.607390354 0.629825627 0.641034779 0.688148057 0.754549740 0.766573097 0.768460918 0.770291274 0.779181949 0.795858557 0.799903952 0.800965726 0.805989286 0.821203202 0.825841794 0.839996377 0.856556210 0.861364188 0.867475782 0.878252132 0.894084587 0.897430072 0.904949532 0.909800410 0.911422440 0.921885409 0.939400693 0.950870298 0.955658309 0.977915199 1.019254730 1.062703407 1.073240008 1.294567303</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="-3.64457392" y3="-1.43410855" z3="0.95454705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.55387073" y3="-1.28174379" z3="0.88365091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.0988562" y3="-1.05797827" z3="0.02336824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.82477611" y3="-2.52149631" z3="1.00453469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.21846171" y3="-0.72874023" z3="2.17746776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.31249538" y3="-0.87553342" z3="2.20597085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05807677" y3="0.35996396" z3="2.08335971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.61450705" y3="-1.21892386" z3="3.49315879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52125997" y3="-1.06080059" z3="3.48311501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.77368229" y3="-2.30582428" z3="3.59579612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21393585" y3="-0.52763019" z3="4.71446311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.31035279" y3="-0.67917712" z3="4.70492058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.0258918" y3="0.55969166" z3="4.67003995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6969323" y3="-1.08744839" z3="6.01245488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28823249" y3="-0.77822727" z3="8.10832506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.65875548" y3="-1.72856649" z3="8.53446927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25123286" y3="-0.05383694" z3="8.9459755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86669607" y3="-0.97606676" z3="7.56708381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.51282912" y3="-0.02842701" z3="7.12136129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89627708" y3="-1.71824607" z3="6.7465864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10620558" y3="-1.44983493" z3="8.64923418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29789838" y3="-2.38269972" z3="9.09800781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13627516" y3="-0.70148285" z3="9.47106121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53185736" y3="-1.7140223" z3="8.1566604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.50257419" y3="-2.47471146" z3="7.34889012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10839548" y3="-2.17030512" z3="8.98727559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26963297" y3="-0.4708749" z3="7.65581643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.31274706" y3="-0.70979743" z3="7.38687232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78994047" y3="-0.04371715" z3="6.75900336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29359378" y3="0.31625042" z3="8.42986209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85308259" y3="-2.3581576" z3="6.19303803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.38645859" y3="-2.4316586" z3="7.18491087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25398787" y3="-0.27844444" z3="7.05855003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.19769303" y3="0.79144775" z3="6.82886633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.69026349" y3="2.33259337" z3="7.92515823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.46679102" y3="1.93481998" z3="6.91876883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.53991937" y3="3.42542356" z3="7.8868031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.76077888" y3="2.14724395" z3="8.12918239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80311338" y3="1.70154384" z3="8.99716837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74179456" y3="1.8647678" z3="8.74054376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96317306" y3="2.22776035" z3="9.95504109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05077198" y3="0.21265035" z3="9.23980968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04647146" y3="0.08409076" z3="9.71017733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32563794" y3="-0.20039595" z3="9.9596717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.10111171" y3="-0.7048193" z3="8.0374589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02073087" y3="-1.95779209" z3="8.23359824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7673319" y3="-0.34742109" z3="7.22327246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-3.6446,-1.4341,.9545;-2.5539,-1.2817,.8837;-4.0989,-1.058,.0234;-3.8248,-2.5215,1.0045;-4.2185,-.7287,2.1775;-5.3125,-.8755,2.206;-4.0581,.36,2.0834;-3.6145,-1.2189,3.4932;-2.5213,-1.0608,3.4831;-3.7737,-2.3058,3.5958;-4.2139,-.5276,4.7145;-5.3104,-.6792,4.7049;-4.0259,.5597,4.67;-3.6969,-1.0874,6.0125;-2.2882,-.7782,8.1083;-2.6588,-1.7286,8.5345;-2.2512,-.0538,8.946;-.8667,-.9761,7.5671;-.5128,-.0284,7.1214;-.8963,-1.7182,6.7466;.1062,-1.4498,8.6492;-.2979,-2.3827,9.098;.1363,-.7015,9.4711;1.5319,-1.714,8.1567;1.5026,-2.4747,7.3489;2.1084,-2.1703,8.9873;2.2696,-.4709,7.6558;3.3127,-.7098,7.3869;1.7899,-.0437,6.759;2.2936,.3163,8.4299;-3.8531,-2.3582,6.193;-4.3865,-2.4317,7.1849;-3.254,-.2784,7.0586;-3.1977,.7914,6.8289;-5.6903,2.3326,7.9252;-5.4668,1.9348,6.9188;-5.5399,3.4254,7.8868;-6.7608,2.1472,8.1292;-4.8031,1.7015,8.9972;-3.7418,1.8648,8.7405;-4.9632,2.2278,9.955;-5.0508,.2127,9.2398;-6.0465,.0841,9.7102;-4.3256,-.2004,9.9597;-5.1011,-.7048,8.0375;-5.0207,-1.9578,8.2336;-5.7673,-.3474,7.2233;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264292090219</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005219876666 0.001581989670 0.032183804830 0.008421693054</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113028098 -0.006261347 0.000283453 0.000403488 0.000913379 0.001149965 0.001748970 0.002026265 0.002463024 0.002815719 0.003603140 0.004063904 0.005428651 0.006463304 0.007359483 0.007723547 0.008413021 0.009321516 0.011294492 0.011813785 0.013765044 0.015419288 0.017486468 0.019975752 0.021759976 0.023523071 0.024934755 0.026732724 0.030080746 0.032098596 0.033194407 0.038942358 0.039581530 0.041378177 0.043054597 0.046919275 0.047396839 0.050470611 0.050854269 0.052692186 0.054038893 0.054973151 0.057732017 0.058347324 0.059130673 0.060373782 0.065037081 0.068257961 0.069835527 0.072714627 0.075842674 0.076453553 0.079426675 0.080913928 0.082327896 0.084848474 0.087688997 0.092590979 0.097051914 0.101421450 0.106320194 0.107259482 0.110026443 0.112937811 0.113398957 0.113727153 0.118035593 0.121405102 0.126448950 0.128252332 0.132439167 0.137659420 0.139762532 0.143629630 0.152616654 0.160640975 0.163995485 0.171881142 0.176841466 0.180149362 0.187951729 0.195280675 0.198297166 0.208974653 0.212886019 0.215170623 0.223276979 0.230697349 0.240828628 0.264064622 0.271821422 0.290397227 0.307566582 0.326462864 0.354745846 0.386067885 0.403605147 0.448520768 0.512398939 0.529737797 0.557790387 0.607388670 0.629885208 0.641041792 0.689089377 0.754856827 0.766816325 0.768753045 0.770307114 0.779185297 0.798947994 0.799980776 0.800972025 0.807569984 0.821978244 0.825841696 0.840119597 0.857454490 0.862173060 0.868191422 0.879569781 0.894494821 0.897457130 0.904974426 0.909800761 0.911471169 0.921877122 0.939819118 0.950879001 0.955690347 0.978953822 1.019297386 1.064373767 1.073560791 1.294813547</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.66533311" y3="-1.4388644" z3="0.94765463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.57347226" y3="-1.29176775" z3="0.86242094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.12612963" y3="-1.06347097" z3="0.01807726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.85695991" y3="-2.52720221" z3="1.00355159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.22658236" y3="-0.71994428" z3="2.17811109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.32635441" y3="-0.85479678" z3="2.21533121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05355727" y3="0.37081734" z3="2.08376455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.62054794" y3="-1.22155874" z3="3.487395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52231163" y3="-1.0741757" z3="3.47072483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78917649" y3="-2.30781647" z3="3.59075266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.208994" y3="-0.51548304" z3="4.71637093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3093201" y3="-0.65768254" z3="4.71210233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.01648989" y3="0.56731488" z3="4.67298095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68916438" y3="-1.08659297" z3="6.01053206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28426229" y3="-0.78142997" z3="8.11039171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.65046456" y3="-1.72836184" z3="8.53718998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24834658" y3="-0.05624661" z3="8.94099922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86271012" y3="-0.97768111" z3="7.57192571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50985174" y3="-0.02844477" z3="7.12937067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88760348" y3="-1.71773385" z3="6.75017639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10808712" y3="-1.45016487" z3="8.65381507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29045797" y3="-2.37455547" z3="9.10403516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13633469" y3="-0.70291786" z3="9.46808616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53597381" y3="-1.71293691" z3="8.16701645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.51019045" y3="-2.47126616" z3="7.36667932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11303398" y3="-2.16255898" z3="8.99225489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.27110904" y3="-0.47038254" z3="7.67234597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.3156414" y3="-0.70679577" z3="7.40675354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7940612" y3="-0.03561721" z3="6.77663995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29371521" y3="0.3130158" z3="8.45050684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84359965" y3="-2.36129649" z3="6.18385662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.38006582" y3="-2.43923435" z3="7.17625295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24825161" y3="-0.28066726" z3="7.06085971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.19190401" y3="0.78962052" z3="6.83191326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.6868849" y3="2.32864222" z3="7.91660733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.46056959" y3="1.92894265" z3="6.91334548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.53927188" y3="3.42042124" z3="7.87553467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75711063" y3="2.14242985" z3="8.11758276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80302487" y3="1.69955225" z3="8.99277803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74039644" y3="1.86552223" z3="8.74083272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96827394" y3="2.22580587" z3="9.95000921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04976708" y3="0.20941432" z3="9.23490499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04685246" y3="0.0793037" z3="9.70290771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3254321" y3="-0.20244807" z3="9.95622024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.09689016" y3="-0.70842309" z3="8.0318414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.01780716" y3="-1.96296824" z3="8.22595972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.76143853" y3="-0.34997833" z3="7.21598798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-3.6653,-1.4389,.9477;-2.5735,-1.2918,.8624;-4.1261,-1.0635,.0181;-3.857,-2.5272,1.0036;-4.2266,-.7199,2.1781;-5.3264,-.8548,2.2153;-4.0536,.3708,2.0838;-3.6205,-1.2216,3.4874;-2.5223,-1.0742,3.4707;-3.7892,-2.3078,3.5908;-4.209,-.5155,4.7164;-5.3093,-.6577,4.7121;-4.0165,.5673,4.673;-3.6892,-1.0866,6.0105;-2.2843,-.7814,8.1104;-2.6505,-1.7284,8.5372;-2.2483,-.0562,8.941;-.8627,-.9777,7.5719;-.5099,-.0284,7.1294;-.8876,-1.7177,6.7502;.1081,-1.4502,8.6538;-.2905,-2.3746,9.104;.1363,-.7029,9.4681;1.536,-1.7129,8.167;1.5102,-2.4713,7.3667;2.113,-2.1626,8.9923;2.2711,-.4704,7.6723;3.3156,-.7068,7.4068;1.7941,-.0356,6.7766;2.2937,.313,8.4505;-3.8436,-2.3613,6.1839;-4.3801,-2.4392,7.1763;-3.2483,-.2807,7.0609;-3.1919,.7896,6.8319;-5.6869,2.3286,7.9166;-5.4606,1.9289,6.9133;-5.5393,3.4204,7.8755;-6.7571,2.1424,8.1176;-4.803,1.6996,8.9928;-3.7404,1.8655,8.7408;-4.9683,2.2258,9.95;-5.0498,.2094,9.2349;-6.0469,.0793,9.7029;-4.3254,-.2024,9.9562;-5.0969,-.7084,8.0318;-5.0178,-1.963,8.226;-5.7614,-.35,7.216;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264298989428</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005622686561 0.001349557085 0.031934073945 0.008423067071</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113025585 -0.004024127 0.000282709 0.000403088 0.000935246 0.001193340 0.001761633 0.002080991 0.002596066 0.002810244 0.003635780 0.004080301 0.005456747 0.006502691 0.007636813 0.007981684 0.008432166 0.009401751 0.011360241 0.011827366 0.013818366 0.015491192 0.018021048 0.020440164 0.022486358 0.023821051 0.025107787 0.026765133 0.030088098 0.032095951 0.033194525 0.039169962 0.039592577 0.041381453 0.043050651 0.046914897 0.047479373 0.050539094 0.051247498 0.052770736 0.054087281 0.055033360 0.057731359 0.058437560 0.059207372 0.060653460 0.065064092 0.068493818 0.070018185 0.072903927 0.075881139 0.076486365 0.079440730 0.081176269 0.082359114 0.085143456 0.087700034 0.092596122 0.097073232 0.102724082 0.106328307 0.107463335 0.110066217 0.112950089 0.113659545 0.114457629 0.118035425 0.121448974 0.126530976 0.128291021 0.132582047 0.137852839 0.139778947 0.143627098 0.152617888 0.160642710 0.164117607 0.171899882 0.176862411 0.180383935 0.187947053 0.195297597 0.198340231 0.208999489 0.214176138 0.215327798 0.223273919 0.231172260 0.241769314 0.264151553 0.273151498 0.291331367 0.307616363 0.328016442 0.354780576 0.386049540 0.403605662 0.448519769 0.512443534 0.529825831 0.559964088 0.607401331 0.629999812 0.641082546 0.689098686 0.755093668 0.766954710 0.769331096 0.770363958 0.779199513 0.799674487 0.800098057 0.801202607 0.808350495 0.824781106 0.825897223 0.840125951 0.857465901 0.862201418 0.868960565 0.879696991 0.894536201 0.897656527 0.904978398 0.909918105 0.911567594 0.922111458 0.940651200 0.950878716 0.955754850 0.980601358 1.019810384 1.066769086 1.074082863 1.294974909</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="-3.68967059" y3="-1.43585012" z3="0.94525279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.59715991" y3="-1.29643525" z3="0.85769949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.15518853" y3="-1.05461149" z3="0.01926026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.88044158" y3="-2.51961999" z3="0.99559898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.238869" y3="-0.72627552" z3="2.17334382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.33507891" y3="-0.85816841" z3="2.21562861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06668749" y3="0.36013108" z3="2.07920269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.62642168" y3="-1.22314641" z3="3.48202596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53255679" y3="-1.07697565" z3="3.45588891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.79991693" y3="-2.30793655" z3="3.59068668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20350809" y3="-0.51430424" z3="4.71491209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3024531" y3="-0.6505372" z3="4.71810404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.99968262" y3="0.57113164" z3="4.6672136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68377943" y3="-1.08274767" z3="6.00774993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27890238" y3="-0.7821232" z3="8.11057675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64728985" y3="-1.73105672" z3="8.53494291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24446855" y3="-0.05863435" z3="8.94455606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85764777" y3="-0.97891549" z3="7.57470306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50367121" y3="-0.02852705" z3="7.13548986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88226414" y3="-1.71739752" z3="6.75276378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10981472" y3="-1.45593786" z3="8.65838639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29212994" y3="-2.38918594" z3="9.09923993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13126771" y3="-0.71287899" z3="9.48202528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54015047" y3="-1.71185767" z3="8.17489527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.5222808" y3="-2.46519223" z3="7.3610812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11288738" y3="-2.16854093" z3="9.00262856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.27789937" y3="-0.46133828" z3="7.6929341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.32444012" y3="-0.69450522" z3="7.43058675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80400359" y3="-0.02248914" z3="6.79770405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2937473" y3="0.31575835" z3="8.48244091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84152315" y3="-2.35586221" z3="6.18096082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.37496171" y3="-2.4362552" z3="7.17230645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24105374" y3="-0.27926583" z3="7.0590623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.18340876" y3="0.79203123" z3="6.83315979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68441512" y3="2.32485216" z3="7.90781823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.45243821" y3="1.92613971" z3="6.90432558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.53833308" y3="3.41799464" z3="7.86836864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75518343" y3="2.13597554" z3="8.1046187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.802382" y3="1.69842694" z3="8.98670139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74092395" y3="1.86327809" z3="8.73546501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9682139" y3="2.22712127" z3="9.94067209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04752639" y3="0.20936114" z3="9.23067319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04446167" y3="0.07883353" z3="9.69785436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32358034" y3="-0.20161327" z3="9.95286831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.09159497" y3="-0.70877284" z3="8.0279907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.01063494" y3="-1.96221429" z3="8.2230019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75555164" y3="-0.3525253" z3="7.21198165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-3.6897,-1.4359,.9453;-2.5972,-1.2964,.8577;-4.1552,-1.0546,.0193;-3.8804,-2.5196,.9956;-4.2389,-.7263,2.1733;-5.3351,-.8582,2.2156;-4.0667,.3601,2.0792;-3.6264,-1.2231,3.482;-2.5326,-1.077,3.4559;-3.7999,-2.3079,3.5907;-4.2035,-.5143,4.7149;-5.3025,-.6505,4.7181;-3.9997,.5711,4.6672;-3.6838,-1.0827,6.0077;-2.2789,-.7821,8.1106;-2.6473,-1.7311,8.5349;-2.2445,-.0586,8.9446;-.8576,-.9789,7.5747;-.5037,-.0285,7.1355;-.8823,-1.7174,6.7528;.1098,-1.4559,8.6584;-.2921,-2.3892,9.0992;.1313,-.7129,9.482;1.5402,-1.7119,8.1749;1.5223,-2.4652,7.3611;2.1129,-2.1685,9.0026;2.2779,-.4613,7.6929;3.3244,-.6945,7.4306;1.804,-.0225,6.7977;2.2937,.3158,8.4824;-3.8415,-2.3559,6.181;-4.375,-2.4363,7.1723;-3.2411,-.2793,7.0591;-3.1834,.792,6.8332;-5.6844,2.3249,7.9078;-5.4524,1.9261,6.9043;-5.5383,3.418,7.8684;-6.7552,2.136,8.1046;-4.8024,1.6984,8.9867;-3.7409,1.8633,8.7355;-4.9682,2.2271,9.9407;-5.0475,.2094,9.2307;-6.0445,.0788,9.6979;-4.3236,-.2016,9.9529;-5.0916,-.7088,8.028;-5.0106,-1.9622,8.223;-5.7556,-.3525,7.212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264290135132</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004365907014 0.001187536759 0.038775102485 0.008421689379</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113027258 -0.004261913 0.000288021 0.000406407 0.000950407 0.001269444 0.001762128 0.002093024 0.002596110 0.002846018 0.003817481 0.004107267 0.005477682 0.006559368 0.007646339 0.008330569 0.008606985 0.009400910 0.011440055 0.011848599 0.013852537 0.015521581 0.018858997 0.020459392 0.022462955 0.024998503 0.025115630 0.026896867 0.030579564 0.032140748 0.033194603 0.039152523 0.039775059 0.041414868 0.043082655 0.046937842 0.047473633 0.050589719 0.051296902 0.052762408 0.054108969 0.055051668 0.057731058 0.058435646 0.059201061 0.061220690 0.065064402 0.068570374 0.070007293 0.073166169 0.075908288 0.076923433 0.079440163 0.081257415 0.082397577 0.085250226 0.087699578 0.092594305 0.097076241 0.103021262 0.106350390 0.107500803 0.110102275 0.112958503 0.113667841 0.115118873 0.118045070 0.121473527 0.126553110 0.128399292 0.132714619 0.137922469 0.139791363 0.143671590 0.152642338 0.160834262 0.164195335 0.172131817 0.176897210 0.180499186 0.188084404 0.195376367 0.198365785 0.209074410 0.214725698 0.215548628 0.223267958 0.231181200 0.242337215 0.264258607 0.273866150 0.292169399 0.307631223 0.328572187 0.355287174 0.387016326 0.403699058 0.448555154 0.512503579 0.530042389 0.560436057 0.607414912 0.630212865 0.641378560 0.690253688 0.755133161 0.766978278 0.769535921 0.770363668 0.779205512 0.799945140 0.800315370 0.801288110 0.808515770 0.825794184 0.826836670 0.840508901 0.857774015 0.862345539 0.869746888 0.880118650 0.894638090 0.898033408 0.905052195 0.909956658 0.911692912 0.922687539 0.941001130 0.951052929 0.955892500 0.981128084 1.019946393 1.067193570 1.074112061 1.294987800</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="-3.71330449" y3="-1.43870453" z3="0.9387261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.62126266" y3="-1.30676083" z3="0.84334985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.18201146" y3="-1.05320322" z3="0.01717247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.91921668" y3="-2.5261087" z3="0.99223898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2495853" y3="-0.71519735" z3="2.17756014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.34858962" y3="-0.83764859" z3="2.22739247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06323995" y3="0.37450601" z3="2.08189282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.62978951" y3="-1.22208307" z3="3.48077809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52775473" y3="-1.08974524" z3="3.4514508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.8095692" y3="-2.30676455" z3="3.58371666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19519457" y3="-0.51624894" z3="4.71069764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.29703873" y3="-0.64467879" z3="4.71686328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.98998684" y3="0.56547046" z3="4.66292582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6766329" y3="-1.08539949" z3="6.00421382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27674096" y3="-0.7857378" z3="8.10837531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64717787" y3="-1.74002919" z3="8.52463156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2483372" y3="-0.06749391" z3="8.95128536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.84987261" y3="-0.97451002" z3="7.57828914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49244701" y3="-0.01938313" z3="7.14728366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86871069" y3="-1.70749421" z3="6.74675016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.11315011" y3="-1.45631937" z3="8.66492254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28758889" y3="-2.38792133" z3="9.10276595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13346632" y3="-0.71630554" z3="9.48655513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54498971" y3="-1.70973794" z3="8.18551692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52665472" y3="-2.45867987" z3="7.37423857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11492713" y3="-2.17213884" z3="9.01312131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.28206569" y3="-0.45919502" z3="7.71178276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.32873936" y3="-0.69107741" z3="7.4510625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.81045687" y3="-0.01600598" z3="6.81762258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29807959" y3="0.31473607" z3="8.49601276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83508231" y3="-2.35702936" z3="6.17887642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.36995143" y3="-2.43423873" z3="7.17020713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23549662" y3="-0.28079078" z3="7.0547636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17689767" y3="0.78989376" z3="6.82907874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68349342" y3="2.32088978" z3="7.89902356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.44823518" y3="1.92169217" z3="6.8970123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54059505" y3="3.41382588" z3="7.85840519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75406902" y3="2.12965848" z3="8.09332763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80277301" y3="1.69787796" z3="8.98075925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.73963402" y3="1.86593928" z3="8.73340186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97450739" y3="2.22620775" z3="9.9360038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04574153" y3="0.20814654" z3="9.2254371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04291421" y3="0.07661442" z3="9.69188633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3220103" y3="-0.20097204" z3="9.94883502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.08793152" y3="-0.71040518" z3="8.02369741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0059003" y3="-1.96350822" z3="8.21941365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75072871" y3="-0.35460408" z3="7.20602769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-3.7133,-1.4387,.9387;-2.6213,-1.3068,.8433;-4.182,-1.0532,.0172;-3.9192,-2.5261,.9922;-4.2496,-.7152,2.1776;-5.3486,-.8376,2.2274;-4.0632,.3745,2.0819;-3.6298,-1.2221,3.4808;-2.5278,-1.0897,3.4515;-3.8096,-2.3068,3.5837;-4.1952,-.5162,4.7107;-5.297,-.6447,4.7169;-3.99,.5655,4.6629;-3.6766,-1.0854,6.0042;-2.2767,-.7857,8.1084;-2.6472,-1.74,8.5246;-2.2483,-.0675,8.9513;-.8499,-.9745,7.5783;-.4924,-.0194,7.1473;-.8687,-1.7075,6.7468;.1132,-1.4563,8.6649;-.2876,-2.3879,9.1028;.1335,-.7163,9.4866;1.545,-1.7097,8.1855;1.5267,-2.4587,7.3742;2.1149,-2.1721,9.0131;2.2821,-.4592,7.7118;3.3287,-.6911,7.4511;1.8105,-.016,6.8176;2.2981,.3147,8.496;-3.8351,-2.357,6.1789;-4.37,-2.4342,7.1702;-3.2355,-.2808,7.0548;-3.1769,.7899,6.8291;-5.6835,2.3209,7.899;-5.4482,1.9217,6.897;-5.5406,3.4138,7.8584;-6.7541,2.1297,8.0933;-4.8028,1.6979,8.9808;-3.7396,1.8659,8.7334;-4.9745,2.2262,9.936;-5.0457,.2081,9.2254;-6.0429,.0766,9.6919;-4.322,-.201,9.9488;-5.0879,-.7104,8.0237;-5.0059,-1.9635,8.2194;-5.7507,-.3546,7.206;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264223421238</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005963173189 0.001510204440 0.033551144157 0.008420672966</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113023320 -0.005644599 0.000288543 0.000418209 0.000962956 0.001263411 0.001812117 0.002099174 0.002602414 0.002843738 0.003996781 0.004359814 0.005490542 0.006611293 0.007669596 0.008375521 0.008707654 0.009443928 0.011510520 0.011868399 0.013983146 0.015522969 0.019411072 0.020491481 0.022480276 0.025097354 0.025886391 0.027021052 0.031853375 0.032750489 0.033225296 0.039334902 0.040188919 0.041482338 0.043147137 0.046948982 0.047493822 0.050599587 0.051303850 0.052836989 0.054134475 0.055072057 0.057731868 0.058471126 0.059255181 0.061474768 0.065097269 0.068584658 0.070197901 0.073296573 0.075906599 0.078004585 0.079453105 0.081299140 0.082481686 0.085289866 0.087709485 0.092625762 0.097087957 0.103088307 0.106359284 0.107500927 0.110108495 0.112961669 0.113669667 0.115191959 0.118061716 0.121522905 0.126690683 0.128578057 0.132767866 0.137949576 0.139806890 0.143803299 0.152732791 0.161219127 0.164202253 0.173252003 0.177103556 0.180597022 0.188866427 0.195984525 0.198369336 0.209736269 0.214823583 0.215534390 0.223351878 0.231190473 0.242311862 0.264471246 0.274860923 0.292812425 0.307638688 0.328773142 0.356372270 0.390166380 0.404058173 0.448897161 0.512671479 0.530199438 0.560426007 0.607682035 0.630398528 0.641829226 0.691216861 0.755140219 0.767227956 0.769609955 0.770462222 0.779209644 0.799972895 0.800520398 0.802763099 0.808649314 0.825851956 0.827532881 0.841259465 0.858698239 0.862937275 0.870421479 0.881967895 0.894737814 0.898203117 0.905157900 0.910003444 0.911928344 0.923355592 0.940995980 0.951694668 0.956133639 0.981148528 1.019976627 1.067189390 1.074125003 1.295217696</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="-3.73774256" y3="-1.43571958" z3="0.93772816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.64512046" y3="-1.30802759" z3="0.83231616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.20682035" y3="-1.05285829" z3="0.01697842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.94117875" y3="-2.51673988" z3="0.99645992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26112913" y3="-0.71555924" z3="2.17370576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.36031633" y3="-0.83174824" z3="2.23017838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07771356" y3="0.36774217" z3="2.07925108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.63857766" y3="-1.22704601" z3="3.47202096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54537326" y3="-1.09496135" z3="3.43694626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.82261211" y3="-2.30877863" z3="3.58011764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19300238" y3="-0.50993463" z3="4.71179286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.29323946" y3="-0.63133927" z3="4.72284155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.97917688" y3="0.57071576" z3="4.66428001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66797264" y3="-1.08616778" z3="6.0019522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27065383" y3="-0.7852001" z3="8.10802452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.63519316" y3="-1.73419866" z3="8.5278861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2441139" y3="-0.06439281" z3="8.9411303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.84394494" y3="-0.97413516" z3="7.58098281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.48975509" y3="-0.02239645" z3="7.15001267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8601717" y3="-1.70692387" z3="6.75540948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.11607368" y3="-1.45703745" z3="8.66840788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28831748" y3="-2.39295152" z3="9.09949553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13061213" y3="-0.72092224" z3="9.49883364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55018507" y3="-1.70984219" z3="8.19576178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.53676378" y3="-2.4555034" z3="7.37905236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11736526" y3="-2.17222021" z3="9.02232843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.29017016" y3="-0.45616543" z3="7.73082136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.34000468" y3="-0.68383026" z3="7.47510041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82268889" y3="-0.00887733" z3="6.83659234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2971106" y3="0.31275049" z3="8.5295639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8234908" y3="-2.36066758" z3="6.17178601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.36341995" y3="-2.44000608" z3="7.16351836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22944" y3="-0.28306487" z3="7.055466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17150962" y3="0.78720595" z3="6.82917843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68053052" y3="2.31885817" z3="7.89012481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.44077324" y3="1.92068974" z3="6.8883979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.5396079" y3="3.41243643" z3="7.85026531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75191255" y3="2.12475716" z3="8.07995851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80263327" y3="1.69689046" z3="8.97591147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.73899309" y3="1.86798426" z3="8.73207356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97819231" y3="2.22496916" z3="9.93014995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04379215" y3="0.20594512" z3="9.21954925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04230389" y3="0.07241065" z3="9.68364477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32065796" y3="-0.20172011" z3="9.9445719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.08252728" y3="-0.71272833" z3="8.01656432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.00321309" y3="-1.96728774" z3="8.21121523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.74333505" y3="-0.35506596" z3="7.19700322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-3.7377,-1.4357,.9377;-2.6451,-1.308,.8323;-4.2068,-1.0529,.017;-3.9412,-2.5167,.9965;-4.2611,-.7156,2.1737;-5.3603,-.8317,2.2302;-4.0777,.3677,2.0793;-3.6386,-1.227,3.472;-2.5454,-1.095,3.4369;-3.8226,-2.3088,3.5801;-4.193,-.5099,4.7118;-5.2932,-.6313,4.7228;-3.9792,.5707,4.6643;-3.668,-1.0862,6.002;-2.2707,-.7852,8.108;-2.6352,-1.7342,8.5279;-2.2441,-.0644,8.9411;-.8439,-.9741,7.581;-.4898,-.0224,7.15;-.8602,-1.7069,6.7554;.1161,-1.457,8.6684;-.2883,-2.393,9.0995;.1306,-.7209,9.4988;1.5502,-1.7098,8.1958;1.5368,-2.4555,7.3791;2.1174,-2.1722,9.0223;2.2902,-.4562,7.7308;3.34,-.6838,7.4751;1.8227,-.0089,6.8366;2.2971,.3128,8.5296;-3.8235,-2.3607,6.1718;-4.3634,-2.44,7.1635;-3.2294,-.2831,7.0555;-3.1715,.7872,6.8292;-5.6805,2.3189,7.8901;-5.4408,1.9207,6.8884;-5.5396,3.4124,7.8503;-6.7519,2.1248,8.08;-4.8026,1.6969,8.9759;-3.739,1.868,8.7321;-4.9782,2.225,9.9301;-5.0438,.2059,9.2195;-6.0423,.0724,9.6836;-4.3207,-.2017,9.9446;-5.0825,-.7127,8.0166;-5.0032,-1.9673,8.2112;-5.7433,-.3551,7.197;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264200022554</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005784980224 0.001556256772 0.033161109334 0.008420423316</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113030682 -0.005289581 0.000290724 0.000463286 0.000974458 0.001273331 0.001855874 0.002196107 0.002616497 0.002847447 0.004138892 0.004442602 0.005571576 0.006637300 0.007798515 0.008372112 0.008702831 0.009543955 0.011521458 0.011875903 0.014278195 0.015578876 0.019356534 0.020581054 0.022478563 0.025106024 0.025927316 0.027033621 0.032030866 0.033033539 0.033847080 0.039713390 0.040944249 0.041755767 0.043243596 0.047018781 0.047520558 0.050603287 0.051303885 0.052879282 0.054154947 0.055080522 0.057736454 0.058600227 0.059377368 0.061457053 0.065205613 0.068582079 0.070217804 0.073282817 0.075914555 0.078545631 0.079461995 0.081359501 0.082675898 0.085579282 0.087716343 0.092647643 0.097128211 0.103207132 0.106362439 0.107504553 0.110113675 0.112969952 0.113669587 0.115298300 0.118062488 0.121620095 0.126752970 0.128648746 0.132765264 0.137964845 0.139815749 0.143839651 0.152766987 0.161374469 0.164208088 0.174445737 0.177619663 0.180592528 0.189807387 0.196995590 0.198561664 0.210882656 0.214824758 0.215660792 0.223901037 0.231195035 0.242492144 0.264596061 0.275828685 0.293150544 0.307654302 0.328857853 0.357371448 0.392949361 0.404560391 0.449592797 0.512977314 0.530266564 0.560759823 0.608370380 0.630455444 0.642259935 0.691302114 0.755318374 0.767571412 0.769606917 0.770886857 0.779211531 0.799981894 0.800642433 0.804535494 0.808992841 0.825911372 0.827764894 0.842363665 0.859517362 0.863937709 0.870929741 0.884292170 0.894777926 0.898200570 0.905157729 0.910354424 0.912299557 0.923599490 0.941364997 0.953090976 0.956867351 0.981160439 1.020749413 1.067476008 1.074164706 1.295296419</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="-3.75836867" y3="-1.4403756" z3="0.93240471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.66591084" y3="-1.32220767" z3="0.82402536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.23827053" y3="-1.04648793" z3="0.01720441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.97433986" y3="-2.5239302" z3="0.98651669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2708987" y3="-0.71620635" z3="2.17392933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.36880677" y3="-0.8275291" z3="2.23938358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07418294" y3="0.3708585" z3="2.07125451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.64645623" y3="-1.22265362" z3="3.47119731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54393515" y3="-1.10057343" z3="3.42170129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.83967973" y3="-2.30551708" z3="3.58415189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18763903" y3="-0.50468968" z3="4.7096588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.29235128" y3="-0.61697886" z3="4.72955897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.96522385" y3="0.5761162" z3="4.6589365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66344865" y3="-1.08113004" z3="5.99777376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26623814" y3="-0.7875808" z3="8.10828193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.63635463" y3="-1.74464957" z3="8.51961606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24359619" y3="-0.07149878" z3="8.95222669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83850983" y3="-0.97321858" z3="7.5851841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4793946" y3="-0.01391902" z3="7.16342292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85104831" y3="-1.70086744" z3="6.75015064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.11720807" y3="-1.46110359" z3="8.67495268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28585498" y3="-2.39563268" z3="9.10298368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12928529" y3="-0.72639177" z3="9.50079833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55456105" y3="-1.70807194" z3="8.20621485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.54857355" y3="-2.44843133" z3="7.37997268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11677613" y3="-2.17772847" z3="9.03491087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.29644908" y3="-0.4507181" z3="7.75306295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.34316324" y3="-0.6821529" z3="7.49725831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83153246" y3="0.00238805" z3="6.85999464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.30744784" y3="0.31381532" z3="8.54523302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82018538" y3="-2.35511441" z3="6.16611426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.3572449" y3="-2.43922368" z3="7.15709027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22242606" y3="-0.28107505" z3="7.05237743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16484052" y3="0.79178626" z3="6.83119184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68073538" y3="2.31452208" z3="7.88297782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.43806938" y3="1.91685177" z3="6.88218038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.5424439" y3="3.4084555" z3="7.84365885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75132998" y3="2.11817389" z3="8.07107588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.8032444" y3="1.69448109" z3="8.96921124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74110617" y3="1.86462827" z3="8.72542836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97863425" y3="2.22378694" z3="9.92104014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04225233" y3="0.20428427" z3="9.21392348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04047466" y3="0.06912591" z3="9.67705089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.319484" y3="-0.20268902" z3="9.93969835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.07714388" y3="-0.71420686" z3="8.01144837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.99463024" y3="-1.96781485" z3="8.20632407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7377264" y3="-0.35956836" z3="7.19259876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.7584,-1.4404,.9324;-2.6659,-1.3222,.824;-4.2383,-1.0465,.0172;-3.9743,-2.5239,.9865;-4.2709,-.7162,2.1739;-5.3688,-.8275,2.2394;-4.0742,.3709,2.0713;-3.6465,-1.2227,3.4712;-2.5439,-1.1006,3.4217;-3.8397,-2.3055,3.5842;-4.1876,-.5047,4.7097;-5.2924,-.617,4.7296;-3.9652,.5761,4.6589;-3.6634,-1.0811,5.9978;-2.2662,-.7876,8.1083;-2.6364,-1.7446,8.5196;-2.2436,-.0715,8.9522;-.8385,-.9732,7.5852;-.4794,-.0139,7.1634;-.851,-1.7009,6.7502;.1172,-1.4611,8.675;-.2859,-2.3956,9.103;.1293,-.7264,9.5008;1.5546,-1.7081,8.2062;1.5486,-2.4484,7.38;2.1168,-2.1777,9.0349;2.2964,-.4507,7.7531;3.3432,-.6822,7.4973;1.8315,.0024,6.86;2.3074,.3138,8.5452;-3.8202,-2.3551,6.1661;-4.3572,-2.4392,7.1571;-3.2224,-.2811,7.0524;-3.1648,.7918,6.8312;-5.6807,2.3145,7.883;-5.4381,1.9169,6.8822;-5.5424,3.4085,7.8437;-6.7513,2.1182,8.0711;-4.8032,1.6945,8.9692;-3.7411,1.8646,8.7254;-4.9786,2.2238,9.921;-5.0423,.2043,9.2139;-6.0405,.0691,9.6771;-4.3195,-.2027,9.9397;-5.0771,-.7142,8.0114;-4.9946,-1.9678,8.2063;-5.7377,-.3596,7.1926;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264165101330</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006935206344 0.001575396955 0.035077095735 0.008421811016</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113029802 -0.005937904 0.000295235 0.000456056 0.000983770 0.001288884 0.001858747 0.002232350 0.002748584 0.002860098 0.004258513 0.004437848 0.005559950 0.006666860 0.007900569 0.008450237 0.008740124 0.009612134 0.011523493 0.011875400 0.014392545 0.015592891 0.019662365 0.020568975 0.022567840 0.025104895 0.026015995 0.027043387 0.032080129 0.033149343 0.034081673 0.040062021 0.041178672 0.042311942 0.043569341 0.047492227 0.048106130 0.050643569 0.051349594 0.052872164 0.054162922 0.055077525 0.057739054 0.058643704 0.059557900 0.062315242 0.065339966 0.068583252 0.070277679 0.073316736 0.075923732 0.078522665 0.079461670 0.081417634 0.082800354 0.086571565 0.087738074 0.092650149 0.097209424 0.103585315 0.106363502 0.107545214 0.110170755 0.113077860 0.113669986 0.116033586 0.118064452 0.121767542 0.126784895 0.128645615 0.132770133 0.137971759 0.139836569 0.143897661 0.152771121 0.161368774 0.164218657 0.175013864 0.178226054 0.180839155 0.190139098 0.197635896 0.199066310 0.211574109 0.214826623 0.215845449 0.225186036 0.231185593 0.242839270 0.264594187 0.276330974 0.293326354 0.307673448 0.329062093 0.357736692 0.393403731 0.404660675 0.449859313 0.513261784 0.530270723 0.561095722 0.610418129 0.630454815 0.642357288 0.691411023 0.755889523 0.767804893 0.769635336 0.771621591 0.779281375 0.799993729 0.801285628 0.805052757 0.809320902 0.825944326 0.827764268 0.843787215 0.859987046 0.864812403 0.871024979 0.885366453 0.895710865 0.898337536 0.905349440 0.910776323 0.913008274 0.923610702 0.941734612 0.954266471 0.959268307 0.981159758 1.022007678 1.067761750 1.074162211 1.295435622</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="-3.78570676" y3="-1.44241346" z3="0.92713469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.69260294" y3="-1.33031958" z3="0.80747478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.26097941" y3="-1.05309769" z3="0.01382227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.00551072" y3="-2.52231452" z3="0.98830222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.28253514" y3="-0.70856342" z3="2.17390293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.38283987" y3="-0.80982117" z3="2.24502444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08290606" y3="0.37355796" z3="2.07592669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.64624453" y3="-1.22621021" z3="3.4662056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54941451" y3="-1.11074335" z3="3.41787944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.84347947" y3="-2.30548104" z3="3.57665077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17788646" y3="-0.50222522" z3="4.70686093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.27970768" y3="-0.60860752" z3="4.73047799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.95151659" y3="0.57513951" z3="4.65265934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65499266" y3="-1.08008209" z3="5.99502386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26228625" y3="-0.78872197" z3="8.10660645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.62976187" y3="-1.74410244" z3="8.51571318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2425934" y3="-0.07572541" z3="8.95101831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83048602" y3="-0.96890232" z3="7.58770494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.47349419" y3="-0.01131507" z3="7.16926104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84008976" y3="-1.69338333" z3="6.75203745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.1220961" y3="-1.46210758" z3="8.67783518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28477061" y3="-2.40697059" z3="9.09435776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12753129" y3="-0.73445261" z3="9.51870089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55915601" y3="-1.7079613" z3="8.21145796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.54993909" y3="-2.44633527" z3="7.39699926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11985172" y3="-2.17875686" z3="9.03775178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.30163165" y3="-0.44914656" z3="7.76680896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.35573876" y3="-0.67184152" z3="7.51766961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.84189086" y3="0.01119472" z3="6.87417383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.30191911" y3="0.3096062" z3="8.58031011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81440791" y3="-2.35266504" z3="6.16320505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35249571" y3="-2.43513289" z3="7.15381311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21565393" y3="-0.2803742" z3="7.05039533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15669431" y3="0.79104095" z3="6.82893719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68163937" y3="2.31038937" z3="7.87557075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.43700399" y3="1.91281265" z3="6.8752545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54584196" y3="3.4041838" z3="7.83552695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75201204" y3="2.11235615" z3="8.06278318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80386075" y3="1.69354427" z3="8.96299564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74028857" y3="1.86614792" z3="8.72152867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98350331" y3="2.22262434" z3="9.91595538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04084538" y3="0.20338758" z3="9.20915936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03932115" y3="0.06794306" z3="9.67135682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31809555" y3="-0.20164447" z3="9.93571189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.07367356" y3="-0.71533878" z3="8.00813316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98955326" y3="-1.96848285" z3="8.20308453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.73254295" y3="-0.36135088" z3="7.18618766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.7857,-1.4424,.9271;-2.6926,-1.3303,.8075;-4.261,-1.0531,.0138;-4.0055,-2.5223,.9883;-4.2825,-.7086,2.1739;-5.3828,-.8098,2.245;-4.0829,.3736,2.0759;-3.6462,-1.2262,3.4662;-2.5494,-1.1107,3.4179;-3.8435,-2.3055,3.5767;-4.1779,-.5022,4.7069;-5.2797,-.6086,4.7305;-3.9515,.5751,4.6527;-3.655,-1.0801,5.995;-2.2623,-.7887,8.1066;-2.6298,-1.7441,8.5157;-2.2426,-.0757,8.951;-.8305,-.9689,7.5877;-.4735,-.0113,7.1693;-.8401,-1.6934,6.752;.1221,-1.4621,8.6778;-.2848,-2.407,9.0944;.1275,-.7345,9.5187;1.5592,-1.708,8.2115;1.5499,-2.4463,7.397;2.1199,-2.1788,9.0378;2.3016,-.4491,7.7668;3.3557,-.6718,7.5177;1.8419,.0112,6.8742;2.3019,.3096,8.5803;-3.8144,-2.3527,6.1632;-4.3525,-2.4351,7.1538;-3.2157,-.2804,7.0504;-3.1567,.791,6.8289;-5.6816,2.3104,7.8756;-5.437,1.9128,6.8753;-5.5458,3.4042,7.8355;-6.752,2.1124,8.0628;-4.8039,1.6935,8.963;-3.7403,1.8661,8.7215;-4.9835,2.2226,9.916;-5.0408,.2034,9.2092;-6.0393,.0679,9.6714;-4.3181,-.2016,9.9357;-5.0737,-.7153,8.0081;-4.9896,-1.9685,8.2031;-5.7325,-.3614,7.1862;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264090083861</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009252841575 0.001876711729 0.031147354112 0.008421701206</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113030711 -0.008760535 0.000294550 0.000467845 0.000987986 0.001382878 0.001861096 0.002295550 0.002812420 0.002976656 0.004251451 0.004504327 0.005701774 0.006680226 0.007891205 0.008444110 0.008747804 0.009614542 0.011522325 0.011916187 0.014426136 0.015606127 0.019677356 0.020768976 0.022646212 0.025102951 0.026402167 0.027051953 0.032079831 0.033667990 0.034704896 0.040464767 0.041181376 0.042448755 0.044083038 0.047502556 0.050287922 0.050675166 0.052869068 0.053316533 0.054186321 0.055167293 0.057741204 0.058641128 0.059789806 0.064153623 0.065818203 0.068610873 0.070364709 0.073445154 0.075936419 0.078525871 0.079466689 0.081449947 0.082796426 0.086959633 0.087904401 0.092696385 0.097418447 0.103993827 0.106365066 0.107585122 0.110233778 0.113356251 0.113670137 0.116977807 0.118081861 0.121894677 0.126999639 0.128849269 0.132773456 0.138019140 0.139876754 0.144216304 0.153087908 0.161728504 0.164225831 0.175350483 0.178377905 0.182561078 0.190164641 0.198069357 0.199440862 0.211892836 0.215264974 0.215827678 0.226317999 0.231291689 0.242833375 0.264616688 0.276365506 0.293377715 0.307751751 0.329350310 0.357769571 0.393459420 0.404706378 0.449859947 0.513450076 0.530273399 0.561230362 0.616443605 0.630456014 0.642424965 0.691515474 0.756931304 0.768097379 0.769828582 0.773120260 0.779518686 0.800004144 0.803757906 0.805307605 0.809313565 0.825963417 0.827927328 0.846533753 0.860106766 0.865110636 0.871136541 0.885472281 0.897206682 0.898993620 0.905706584 0.910890063 0.913982058 0.923641887 0.941766178 0.954299924 0.961279333 0.981280583 1.023209025 1.067953797 1.074160709 1.295776463</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="-3.80765561" y3="-1.44026967" z3="0.92608666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.71694086" y3="-1.33221694" z3="0.79845564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.29212676" y3="-1.05112792" z3="0.01345582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.03277832" y3="-2.51912736" z3="0.99115127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2939329" y3="-0.70881471" z3="2.17119613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.39329101" y3="-0.80382213" z3="2.24803844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08940339" y3="0.3730773" z3="2.07059616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.65491118" y3="-1.22724147" z3="3.45945124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55605531" y3="-1.11848362" z3="3.4029648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.85630881" y3="-2.30548811" z3="3.57181828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17188734" y3="-0.50013695" z3="4.70463123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.27532735" y3="-0.59748111" z3="4.73238123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.93822148" y3="0.57620159" z3="4.65141828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64507441" y3="-1.08088721" z3="5.99158147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25737903" y3="-0.78785319" z3="8.10623458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.62397868" y3="-1.7415606" z3="8.51639136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23917063" y3="-0.07326165" z3="8.94590257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82578133" y3="-0.97083195" z3="7.59240067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46469319" y3="-0.01102937" z3="7.17864395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8322142" y3="-1.69227569" z3="6.75447366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.12167269" y3="-1.46684519" z3="8.68581637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28137866" y3="-2.40072054" z3="9.10509864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12970641" y3="-0.73941659" z3="9.51435261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56356356" y3="-1.70737824" z3="8.22823782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.56589001" y3="-2.43805615" z3="7.38357834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11965636" y3="-2.18779407" z3="9.05527992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.30760546" y3="-0.4439435" z3="7.79456284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.35602954" y3="-0.67112788" z3="7.54287765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.84884487" y3="0.01372856" z3="6.90398165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.31089083" y3="0.31332968" z3="8.58702026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80248907" y3="-2.35487179" z3="6.15717113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34530367" y3="-2.43753386" z3="7.14755559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20926916" y3="-0.28129511" z3="7.04883872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14981312" y3="0.78991702" z3="6.82742993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68075833" y3="2.30803364" z3="7.8684065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.43197169" y3="1.91136042" z3="6.86812365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54723042" y3="3.40241556" z3="7.82915408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75228224" y3="2.10644676" z3="8.05164012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80507644" y3="1.69301287" z3="8.96004459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74073734" y3="1.86954094" z3="8.72165809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9891252" y3="2.22130071" z3="9.91295125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03993407" y3="0.20113273" z3="9.20422922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03992751" y3="0.06319728" z3="9.66397734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31802817" y3="-0.20265413" z3="9.9327433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.06897396" y3="-0.7170023" z3="8.00095335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.986013" y3="-1.97132312" z3="8.1947253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.72589993" y3="-0.36148568" z3="7.17767011">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.8077,-1.4403,.9261;-2.7169,-1.3322,.7985;-4.2921,-1.0511,.0135;-4.0328,-2.5191,.9912;-4.2939,-.7088,2.1712;-5.3933,-.8038,2.248;-4.0894,.3731,2.0706;-3.6549,-1.2272,3.4595;-2.5561,-1.1185,3.403;-3.8563,-2.3055,3.5718;-4.1719,-.5001,4.7046;-5.2753,-.5975,4.7324;-3.9382,.5762,4.6514;-3.6451,-1.0809,5.9916;-2.2574,-.7879,8.1062;-2.624,-1.7416,8.5164;-2.2392,-.0733,8.9459;-.8258,-.9708,7.5924;-.4647,-.011,7.1786;-.8322,-1.6923,6.7545;.1217,-1.4668,8.6858;-.2814,-2.4007,9.1051;.1297,-.7394,9.5144;1.5636,-1.7074,8.2282;1.5659,-2.4381,7.3836;2.1197,-2.1878,9.0553;2.3076,-.4439,7.7946;3.356,-.6711,7.5429;1.8488,.0137,6.904;2.3109,.3133,8.587;-3.8025,-2.3549,6.1572;-4.3453,-2.4375,7.1476;-3.2093,-.2813,7.0488;-3.1498,.7899,6.8274;-5.6808,2.308,7.8684;-5.432,1.9114,6.8681;-5.5472,3.4024,7.8292;-6.7523,2.1064,8.0516;-4.8051,1.693,8.96;-3.7407,1.8695,8.7217;-4.9891,2.2213,9.913;-5.0399,.2011,9.2042;-6.0399,.0632,9.664;-4.318,-.2027,9.9327;-5.069,-.717,8.001;-4.986,-1.9713,8.1947;-5.7259,-.3615,7.1777;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263984352088</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011877819237 0.002333416790 0.037392221065 0.008421851346</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113027024 -0.010651059 0.000302792 0.000491681 0.000997162 0.001391629 0.001865327 0.002408461 0.002816578 0.002976209 0.004357910 0.004510994 0.005690247 0.006689145 0.007943245 0.008568611 0.008754598 0.009859255 0.011526779 0.011960634 0.014783297 0.015613361 0.019837077 0.021091283 0.022660261 0.025189136 0.026561247 0.027112442 0.032080197 0.033639271 0.035195815 0.040636953 0.041182605 0.042471591 0.044351057 0.047503225 0.050523506 0.050686560 0.052866781 0.054162049 0.055018557 0.057722854 0.058279032 0.058705696 0.061248781 0.064914867 0.067159134 0.069776936 0.070354029 0.073920132 0.075991153 0.078585901 0.079536468 0.081443582 0.082821255 0.087011331 0.087869841 0.092689170 0.097941142 0.104060671 0.106420498 0.107608937 0.110225347 0.113627597 0.113782278 0.117000998 0.118113589 0.121893086 0.127422045 0.129129038 0.132774235 0.138191464 0.139891848 0.144863478 0.154299566 0.162544275 0.164412472 0.175436510 0.178392385 0.185768969 0.190189581 0.198689175 0.199491938 0.211974541 0.215716164 0.217237144 0.226775237 0.231741741 0.244568201 0.264666378 0.276331958 0.293377403 0.308001683 0.329580556 0.357766550 0.394301624 0.404908534 0.449880005 0.513466937 0.530283912 0.561350933 0.627361419 0.631397209 0.643156024 0.691540754 0.759025339 0.768213189 0.769902573 0.774481875 0.779795481 0.800084986 0.805182142 0.807805044 0.811488790 0.825963077 0.828588993 0.853571047 0.860105719 0.865104669 0.871990178 0.885554844 0.897532743 0.900161460 0.905803600 0.910889319 0.914524878 0.923729368 0.941851653 0.954563963 0.961363166 0.981520774 1.023483988 1.067949887 1.074172656 1.295796450</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="-3.82888194" y3="-1.44457438" z3="0.92256792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73611671" y3="-1.34644549" z3="0.79139422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.32105906" y3="-1.04460132" z3="0.01614294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.06218807" y3="-2.5232559" z3="0.98473013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.30303889" y3="-0.70851322" z3="2.17094871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.40165074" y3="-0.79968488" z3="2.25753133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08999204" y3="0.3736169" z3="2.06118536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66350838" y3="-1.22512804" z3="3.45662331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56124602" y3="-1.12329652" z3="3.38734308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.8747161" y3="-2.30445819" z3="3.57570196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16811501" y3="-0.49471866" z3="4.70279108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.27526044" y3="-0.58216203" z3="4.73778177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.92495841" y3="0.58142517" z3="4.64882884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.63810357" y3="-1.07880967" z3="5.98724249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2517268" y3="-0.7876727" z3="8.10546739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.62248629" y3="-1.74729123" z3="8.50922703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2397294" y3="-0.07536671" z3="8.95280543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81754093" y3="-0.96678662" z3="7.59490633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.45674832" y3="-0.00678269" z3="7.18466142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82100337" y3="-1.68721982" z3="6.75621996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.12850634" y3="-1.46385808" z3="8.68794296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28148782" y3="-2.41060267" z3="9.09701268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12600747" y3="-0.74056927" z3="9.53161934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56927197" y3="-1.70646503" z3="8.23109813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.56681342" y3="-2.43529905" z3="7.40987049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12226382" y3="-2.18670656" z3="9.05853955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.31412895" y3="-0.44479173" z3="7.80496225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.36662122" y3="-0.66830922" z3="7.55988945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.85884367" y3="0.02709416" z3="6.91451551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.31114268" y3="0.30713013" z3="8.62441248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79236501" y3="-2.35365333" z3="6.15078421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33632905" y3="-2.43963445" z3="7.1409596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20219956" y3="-0.28061383" z3="7.04573986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14492416" y3="0.7923084" z3="6.82732832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68052868" y3="2.30562798" z3="7.8623541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42757542" y3="1.91012336" z3="6.86264996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54950015" y3="3.40071604" z3="7.82452337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75164128" y3="2.10107126" z3="8.04252213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80659816" y3="1.69141866" z3="8.95581295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74332224" y3="1.86955182" z3="8.71903558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.99228912" y3="2.21955996" z3="9.90727365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03848663" y3="0.19870345" z3="9.19804704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03898166" y3="0.05742996" z3="9.65560092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31767665" y3="-0.20431225" z3="9.92817104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.06219026" y3="-0.71852102" z3="7.9933416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.97834092" y3="-1.97281612" z3="8.18650216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71857628" y3="-0.36351928" z3="7.17074178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.8289,-1.4446,.9226;-2.7361,-1.3464,.7914;-4.3211,-1.0446,.0161;-4.0622,-2.5233,.9847;-4.303,-.7085,2.1709;-5.4017,-.7997,2.2575;-4.09,.3736,2.0612;-3.6635,-1.2251,3.4566;-2.5612,-1.1233,3.3873;-3.8747,-2.3045,3.5757;-4.1681,-.4947,4.7028;-5.2753,-.5822,4.7378;-3.925,.5814,4.6488;-3.6381,-1.0788,5.9872;-2.2517,-.7877,8.1055;-2.6225,-1.7473,8.5092;-2.2397,-.0754,8.9528;-.8175,-.9668,7.5949;-.4567,-.0068,7.1847;-.821,-1.6872,6.7562;.1285,-1.4639,8.6879;-.2815,-2.4106,9.097;.126,-.7406,9.5316;1.5693,-1.7065,8.2311;1.5668,-2.4353,7.4099;2.1223,-2.1867,9.0585;2.3141,-.4448,7.805;3.3666,-.6683,7.5599;1.8588,.0271,6.9145;2.3111,.3071,8.6244;-3.7924,-2.3537,6.1508;-4.3363,-2.4396,7.141;-3.2022,-.2806,7.0457;-3.1449,.7923,6.8273;-5.6805,2.3056,7.8624;-5.4276,1.9101,6.8626;-5.5495,3.4007,7.8245;-6.7516,2.1011,8.0425;-4.8066,1.6914,8.9558;-3.7433,1.8696,8.719;-4.9923,2.2196,9.9073;-5.0385,.1987,9.198;-6.039,.0574,9.6556;-4.3177,-.2043,9.9282;-5.0622,-.7185,7.9933;-4.9783,-1.9728,8.1865;-5.7186,-.3635,7.1707;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264004227708</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008504433790 0.002064015653 0.030161566836 0.008420915688</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113032990 -0.007295151 0.000302138 0.000499490 0.001022994 0.001394122 0.001869544 0.002405775 0.002829257 0.003079537 0.004345205 0.004516549 0.005864922 0.006758244 0.007960564 0.008623652 0.008751340 0.010094779 0.011528448 0.011956617 0.014858456 0.015620471 0.020069211 0.021184223 0.022661418 0.025289435 0.026557641 0.027437211 0.032084009 0.033911606 0.035219470 0.040637334 0.041214001 0.042486139 0.044383049 0.047508305 0.050540399 0.050715160 0.052874659 0.054177968 0.055054929 0.057728193 0.058442868 0.059206503 0.063664388 0.065254543 0.067194800 0.070337450 0.071334336 0.074576309 0.076099605 0.078694391 0.079608315 0.081508666 0.082812429 0.087473047 0.088571645 0.092800667 0.098861694 0.104063859 0.106475957 0.107666009 0.110376643 0.113633203 0.114056632 0.117237380 0.118117210 0.121910332 0.127609500 0.129139593 0.132780640 0.138403280 0.139893771 0.145093112 0.155535953 0.163149689 0.164605918 0.175432783 0.178497819 0.187729809 0.190366389 0.199104638 0.200108028 0.212026907 0.215715277 0.219275717 0.226940405 0.232447071 0.245481513 0.264681665 0.276298771 0.293861052 0.308044205 0.329542875 0.357765056 0.395246380 0.405041567 0.449889400 0.513541885 0.530284233 0.561458165 0.629056304 0.635732478 0.646983677 0.691568982 0.761459433 0.768213756 0.769931131 0.774751737 0.779838081 0.800119187 0.805344639 0.808256876 0.816209663 0.825988481 0.828956292 0.859836447 0.861578973 0.866204425 0.874928955 0.886452001 0.897569873 0.900219735 0.905869439 0.910923876 0.914660864 0.923874112 0.942197836 0.955227561 0.962462010 0.981563896 1.023813631 1.068125582 1.074170964 1.295969979</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="-3.85522787" y3="-1.44957377" z3="0.9173385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.76287523" y3="-1.3574393" z3="0.7758372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.3392711" y3="-1.05493669" z3="0.01255709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.09234964" y3="-2.52492152" z3="0.98860155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.31453118" y3="-0.70223477" z3="2.17047786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.41518086" y3="-0.78341094" z3="2.26384946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.09711854" y3="0.37584657" z3="2.06409205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66443088" y3="-1.22772573" z3="3.45195228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56740018" y3="-1.13150039" z3="3.38021768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.87914043" y3="-2.30254619" z3="3.57142552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.15923472" y3="-0.48832542" z3="4.7006783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.26262575" y3="-0.57089329" z3="4.74258528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.9113972" y3="0.58400452" z3="4.63964995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.63202202" y3="-1.07361138" z3="5.98395192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24926442" y3="-0.78910292" z3="8.10420734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.61688334" y3="-1.74590318" z3="8.50781319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23585011" y3="-0.07872366" z3="8.94940666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81414616" y3="-0.9653541" z3="7.59656696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.44875122" y3="0.00052801" z3="7.19520859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81385237" y3="-1.67981692" z3="6.74954381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.12506553" y3="-1.4717488" z3="8.69395586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28287461" y3="-2.4156024" z3="9.09858852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12367888" y3="-0.75242162" z3="9.53570567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57035635" y3="-1.7071345" z3="8.24400587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.57977288" y3="-2.43067044" z3="7.39980344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12064219" y3="-2.19108246" z3="9.06928432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.32062109" y3="-0.43860532" z3="7.83014178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.37588403" y3="-0.66073215" z3="7.58871769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.87265176" y3="0.03215412" z3="6.93753845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.31615566" y3="0.30843013" z3="8.64209146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.78721218" y3="-2.34812182" z3="6.14590672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.32974458" y3="-2.43704903" z3="7.13531149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19711602" y3="-0.27789769" z3="7.04439723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13975" y3="0.7953936" z3="6.828115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68265166" y3="2.3014162" z3="7.85735714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.43073254" y3="1.90574255" z3="6.85882762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.5533501" y3="3.39606884" z3="7.81844978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75184884" y3="2.09734315" z3="8.03938125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80707572" y3="1.68841019" z3="8.94839722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74456139" y3="1.86631223" z3="8.71158833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.99307072" y3="2.21658319" z3="9.89918391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03642768" y3="0.19705772" z3="9.19247115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.0358149" y3="0.0555093" z3="9.64979655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31487822" y3="-0.20496728" z3="9.92165204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.05843403" y3="-0.7197163" z3="7.99020546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9715815" y3="-1.97323673" z3="8.18278548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71363448" y3="-0.36645634" z3="7.16573125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.8552,-1.4496,.9173;-2.7629,-1.3574,.7758;-4.3393,-1.0549,.0126;-4.0923,-2.5249,.9886;-4.3145,-.7022,2.1705;-5.4152,-.7834,2.2638;-4.0971,.3758,2.0641;-3.6644,-1.2277,3.452;-2.5674,-1.1315,3.3802;-3.8791,-2.3025,3.5714;-4.1592,-.4883,4.7007;-5.2626,-.5709,4.7426;-3.9114,.584,4.6396;-3.632,-1.0736,5.984;-2.2493,-.7891,8.1042;-2.6169,-1.7459,8.5078;-2.2359,-.0787,8.9494;-.8141,-.9654,7.5966;-.4488,.0005,7.1952;-.8139,-1.6798,6.7495;.1251,-1.4717,8.694;-.2829,-2.4156,9.0986;.1237,-.7524,9.5357;1.5704,-1.7071,8.244;1.5798,-2.4307,7.3998;2.1206,-2.1911,9.0693;2.3206,-.4386,7.8301;3.3759,-.6607,7.5887;1.8727,.0322,6.9375;2.3162,.3084,8.6421;-3.7872,-2.3481,6.1459;-4.3297,-2.437,7.1353;-3.1971,-.2779,7.0444;-3.1397,.7954,6.8281;-5.6827,2.3014,7.8574;-5.4307,1.9057,6.8588;-5.5534,3.3961,7.8184;-6.7518,2.0973,8.0394;-4.8071,1.6884,8.9484;-3.7446,1.8663,8.7116;-4.9931,2.2166,9.8992;-5.0364,.1971,9.1925;-6.0358,.0555,9.6498;-4.3149,-.205,9.9217;-5.0584,-.7197,7.9902;-4.9716,-1.9732,8.1828;-5.7136,-.3665,7.1657;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264030722138</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005619300191 0.001570021588 0.037679468075 0.008422707493</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113026788 -0.005487916 0.000302221 0.000530605 0.001026081 0.001395862 0.001870231 0.002513270 0.002828556 0.003834749 0.004403838 0.004570895 0.006266401 0.007002052 0.007968386 0.008634346 0.008760789 0.010202400 0.011557972 0.012062170 0.014854557 0.015623955 0.020108412 0.021176537 0.022681638 0.025275703 0.026579667 0.027576323 0.032124122 0.034429436 0.035226056 0.040648812 0.041281229 0.042491301 0.044386695 0.047507430 0.050555927 0.050941703 0.052880245 0.054221503 0.055084570 0.057728414 0.058468548 0.059351311 0.064448075 0.066078990 0.067278147 0.070338563 0.071791799 0.074743679 0.076172292 0.078704100 0.079608076 0.081567623 0.082942737 0.087464921 0.088952317 0.092800603 0.099595409 0.104089820 0.106471876 0.107811536 0.110641776 0.113633506 0.114191060 0.117908365 0.118134663 0.121917266 0.127592496 0.129164665 0.132799879 0.138464871 0.139896368 0.145118774 0.156028584 0.163450346 0.164600828 0.175486172 0.178549441 0.188353323 0.190601947 0.199100152 0.201682343 0.212162239 0.215744097 0.220056157 0.227215186 0.232900678 0.245701396 0.264683377 0.276264487 0.294630203 0.308045317 0.329611197 0.357772447 0.396107431 0.405147012 0.450017380 0.514038009 0.530310143 0.561486307 0.629049789 0.636115830 0.649233983 0.691776053 0.762861638 0.768325516 0.770605880 0.774765457 0.779837552 0.800133060 0.805414050 0.808394850 0.818266925 0.826033813 0.828991617 0.860030734 0.862952482 0.867461599 0.876561192 0.887722658 0.898071738 0.900803430 0.906039114 0.910926778 0.916510639 0.924384067 0.942396509 0.955221149 0.964054035 0.981581085 1.025849464 1.068598755 1.074308589 1.296065240</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="-3.87802443" y3="-1.44902453" z3="0.91464999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.78831653" y3="-1.36228897" z3="0.76766906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.37695057" y3="-1.04992658" z3="0.01177027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.1219574" y3="-2.5238729" z3="0.98396107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.32593788" y3="-0.70518431" z3="2.16737567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.42345654" y3="-0.78283683" z3="2.26744794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.10378667" y3="0.37252207" z3="2.05476319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.67138637" y3="-1.22443315" z3="3.44663636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57126921" y3="-1.13515061" z3="3.36486028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.89013295" y3="-2.29824488" z3="3.56977844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.1510505" y3="-0.48540654" z3="4.69613015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.25683954" y3="-0.55757361" z3="4.74211758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.89564427" y3="0.5863121" z3="4.6360674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62059405" y3="-1.07168422" z3="5.97877891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24303127" y3="-0.78633978" z3="8.1037803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.61393591" y3="-1.74639894" z3="8.5033314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23413782" y3="-0.07761777" z3="8.95290664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80570335" y3="-0.96461637" z3="7.60163866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4462058" y3="-0.00902455" z3="7.19308801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8058146" y3="-1.6829952" z3="6.76624389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.13264228" y3="-1.46475091" z3="8.69807201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27609" y3="-2.40804904" z3="9.10156832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12487474" y3="-0.74549945" z3="9.53869277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57852088" y3="-1.70330818" z3="8.25456448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.58308381" y3="-2.4239886" z3="7.42160961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12295301" y3="-2.19561644" z3="9.08396233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.32713302" y3="-0.43954735" z3="7.84601153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.37898817" y3="-0.66318411" z3="7.60517441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.87741337" y3="0.03282866" z3="6.95940056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.31839592" y3="0.30571745" z3="8.6603553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.77708288" y3="-2.34598259" z3="6.13896332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.32289006" y3="-2.43548887" z3="7.12672636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18812665" y3="-0.27633118" z3="7.04052667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13125869" y3="0.7965449" z3="6.82544753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68086004" y3="2.29842726" z3="7.85205768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42407728" y3="1.90539747" z3="6.85205412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.55292793" y3="3.39358337" z3="7.81560767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.7527433" y3="2.09049032" z3="8.02825108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80798863" y3="1.68603554" z3="8.94730301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74263403" y3="1.86903605" z3="8.71597105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.000991" y3="2.21102666" z3="9.9011546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03624465" y3="0.1926046" z3="9.18754882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.037888" y3="0.04807151" z3="9.64162585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31605224" y3="-0.20940351" z3="9.91893454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.05455576" y3="-0.72204073" z3="7.98246925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.96780296" y3="-1.97620985" z3="8.17285969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.70709947" y3="-0.36724013" z3="7.15544408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.878,-1.449,.9146;-2.7883,-1.3623,.7677;-4.377,-1.0499,.0118;-4.122,-2.5239,.984;-4.3259,-.7052,2.1674;-5.4235,-.7828,2.2674;-4.1038,.3725,2.0548;-3.6714,-1.2244,3.4466;-2.5713,-1.1352,3.3649;-3.8901,-2.2982,3.5698;-4.1511,-.4854,4.6961;-5.2568,-.5576,4.7421;-3.8956,.5863,4.6361;-3.6206,-1.0717,5.9788;-2.243,-.7863,8.1038;-2.6139,-1.7464,8.5033;-2.2341,-.0776,8.9529;-.8057,-.9646,7.6016;-.4462,-.009,7.1931;-.8058,-1.683,6.7662;.1326,-1.4648,8.6981;-.2761,-2.408,9.1016;.1249,-.7455,9.5387;1.5785,-1.7033,8.2546;1.5831,-2.424,7.4216;2.123,-2.1956,9.084;2.3271,-.4395,7.846;3.379,-.6632,7.6052;1.8774,.0328,6.9594;2.3184,.3057,8.6604;-3.7771,-2.346,6.139;-4.3229,-2.4355,7.1267;-3.1881,-.2763,7.0405;-3.1313,.7965,6.8254;-5.6809,2.2984,7.8521;-5.4241,1.9054,6.8521;-5.5529,3.3936,7.8156;-6.7527,2.0905,8.0283;-4.808,1.686,8.9473;-3.7426,1.869,8.716;-5.001,2.211,9.9012;-5.0362,.1926,9.1875;-6.0379,.0481,9.6416;-4.3161,-.2094,9.9189;-5.0546,-.722,7.9825;-4.9678,-1.9762,8.1729;-5.7071,-.3672,7.1554;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263978253439</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006780321494 0.001535399186 0.030208854763 0.008421107126</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113044796 -0.006327786 0.000300743 0.000555379 0.001149744 0.001396432 0.001873140 0.002609533 0.002827709 0.004344978 0.004506158 0.005330071 0.006444100 0.007752870 0.008455124 0.008636895 0.008762776 0.010219769 0.011695483 0.012321523 0.014911501 0.015657475 0.020163987 0.021206100 0.022725313 0.025701320 0.026709886 0.027589194 0.032215702 0.034505539 0.035482819 0.040665081 0.041280528 0.042497663 0.044550592 0.047513622 0.050588650 0.051650236 0.053192331 0.054302655 0.055214061 0.057728536 0.058743901 0.059425363 0.064452378 0.066343397 0.067592439 0.070353897 0.071838943 0.074760180 0.076212314 0.079344589 0.079676580 0.081596809 0.083206943 0.087487275 0.088926497 0.092829306 0.099638837 0.104087734 0.106476479 0.107902378 0.110730254 0.113635443 0.114227458 0.118119652 0.118434946 0.121919375 0.127759263 0.129303052 0.132907465 0.138461938 0.139901599 0.145213031 0.156087532 0.163484005 0.164642688 0.175651053 0.178588274 0.188672982 0.190918881 0.199100935 0.202641092 0.212922711 0.215741318 0.220392514 0.227791351 0.232881255 0.250347841 0.264729839 0.276289632 0.295236116 0.308050453 0.329598406 0.357772236 0.396670809 0.405290197 0.450185229 0.515045391 0.530548295 0.563654742 0.629084474 0.636131903 0.650230058 0.692561701 0.763063776 0.768476090 0.771087935 0.774866420 0.779837602 0.800277152 0.805425576 0.808835269 0.819143981 0.826042109 0.829001533 0.860303195 0.864529700 0.867929862 0.876541112 0.887806082 0.898107357 0.901183248 0.906049031 0.910936524 0.918172627 0.926451231 0.942417074 0.955356126 0.964254778 0.981580573 1.026938863 1.068798302 1.074473118 1.296063800</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="-3.89858768" y3="-1.45499423" z3="0.91406277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80613706" y3="-1.37722791" z3="0.75865025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.39657215" y3="-1.05326041" z3="0.01476732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.15059465" y3="-2.52935769" z3="0.98742085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.33408755" y3="-0.70284405" z3="2.16778692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.43455303" y3="-0.77134186" z3="2.27531283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.10381261" y3="0.3744591" z3="2.05136549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.67612579" y3="-1.22888115" z3="3.44268983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57463319" y3="-1.14928187" z3="3.35510972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.90532734" y3="-2.30316917" z3="3.57066064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.14467236" y3="-0.47876334" z3="4.69423183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.25221136" y3="-0.54045039" z3="4.74506151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.88048433" y3="0.59087439" z3="4.63256889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61381058" y3="-1.07043074" z3="5.975451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24032289" y3="-0.78592038" z3="8.10124177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60840536" y3="-1.74212105" z3="8.50336569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2321848" y3="-0.07520875" z3="8.94491248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80209927" y3="-0.96071717" z3="7.6014561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.43077821" y3="0.01150762" z3="7.20871837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7945312" y3="-1.67184403" z3="6.74768094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.13055764" y3="-1.47123532" z3="8.7039124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28192787" y3="-2.42106119" z3="9.09806933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12047024" y3="-0.75683238" z3="9.55344501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57676628" y3="-1.7063687" z3="8.26204978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.59077679" y3="-2.42264251" z3="7.41448838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12080179" y3="-2.19704805" z3="9.08669756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.33104274" y3="-0.4357843" z3="7.86398378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.38477202" y3="-0.65947129" z3="7.62505685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.88988255" y3="0.05417495" z3="6.9717278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.32410183" y3="0.30171101" z3="8.69056415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.7666212" y3="-2.34627986" z3="6.13231342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.31425493" y3="-2.43700843" z3="7.1198117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18489955" y3="-0.27584044" z3="7.03944292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12798163" y3="0.79686965" z3="6.82444079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.68005653" y3="2.29647887" z3="7.84786163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.41744015" y3="1.9054883" z3="6.84804486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.55464186" y3="3.39249984" z3="7.81424547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75191008" y3="2.08527772" z3="8.01977893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81009355" y3="1.68460955" z3="8.94623316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74576936" y3="1.86893881" z3="8.71698255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.00503855" y3="2.2094263" z3="9.89781822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.036139" y3="0.19012227" z3="9.18348225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03845233" y3="0.04287896" z3="9.63524978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31695783" y3="-0.21132966" z3="9.91595896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.04994284" y3="-0.7233872" z3="7.97593436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.96240506" y3="-1.97806343" z3="8.16514796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.70219218" y3="-0.3678131" z3="7.15009463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.8986,-1.455,.9141;-2.8061,-1.3772,.7587;-4.3966,-1.0533,.0148;-4.1506,-2.5294,.9874;-4.3341,-.7028,2.1678;-5.4346,-.7713,2.2753;-4.1038,.3745,2.0514;-3.6761,-1.2289,3.4427;-2.5746,-1.1493,3.3551;-3.9053,-2.3032,3.5707;-4.1447,-.4788,4.6942;-5.2522,-.5405,4.7451;-3.8805,.5909,4.6326;-3.6138,-1.0704,5.9755;-2.2403,-.7859,8.1012;-2.6084,-1.7421,8.5034;-2.2322,-.0752,8.9449;-.8021,-.9607,7.6015;-.4308,.0115,7.2087;-.7945,-1.6718,6.7477;.1306,-1.4712,8.7039;-.2819,-2.4211,9.0981;.1205,-.7568,9.5534;1.5768,-1.7064,8.262;1.5908,-2.4226,7.4145;2.1208,-2.197,9.0867;2.331,-.4358,7.864;3.3848,-.6595,7.6251;1.8899,.0542,6.9717;2.3241,.3017,8.6906;-3.7666,-2.3463,6.1323;-4.3143,-2.437,7.1198;-3.1849,-.2758,7.0394;-3.128,.7969,6.8244;-5.6801,2.2965,7.8479;-5.4174,1.9055,6.848;-5.5546,3.3925,7.8142;-6.7519,2.0853,8.0198;-4.8101,1.6846,8.9462;-3.7458,1.8689,8.717;-5.005,2.2094,9.8978;-5.0361,.1901,9.1835;-6.0385,.0429,9.6352;-4.317,-.2113,9.916;-5.0499,-.7234,7.9759;-4.9624,-1.9781,8.1651;-5.7022,-.3678,7.1501;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263919229652</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008855475162 0.001711896060 0.027676285311 0.008420761005</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113022093 -0.006117314 0.000330082 0.000554107 0.001283116 0.001420618 0.001918575 0.002677882 0.002836969 0.004460752 0.004534929 0.005787108 0.006435797 0.007723764 0.008623721 0.008754677 0.008978952 0.010285416 0.011953226 0.012416029 0.014911677 0.015828472 0.020195863 0.021248605 0.022737190 0.026274607 0.027234030 0.027615991 0.032274334 0.034514447 0.036364156 0.040667224 0.041308670 0.042512844 0.044877793 0.047524044 0.050632362 0.052143786 0.053874195 0.054370867 0.055726246 0.057772483 0.059206838 0.059666265 0.064507003 0.066323016 0.067685967 0.070416170 0.071851780 0.074766759 0.076231561 0.079432923 0.080715678 0.081600941 0.083269798 0.087500829 0.089060787 0.092870094 0.099886078 0.104139745 0.106482671 0.107903409 0.110727085 0.113635038 0.114224554 0.118168753 0.118479683 0.121933012 0.128051457 0.129587712 0.133080656 0.138555154 0.139939606 0.145637034 0.156090220 0.163535735 0.164649879 0.175827796 0.178715171 0.188999751 0.191521102 0.199137812 0.202639124 0.213584369 0.216057739 0.220647457 0.228202515 0.233805236 0.255407958 0.264835005 0.276482606 0.295314568 0.308589714 0.329878565 0.357820135 0.396714312 0.405464919 0.450222878 0.515920055 0.530995836 0.569890618 0.629149453 0.636404973 0.650632641 0.694131069 0.763125653 0.768510547 0.771148280 0.774893044 0.779867237 0.800275197 0.805523510 0.809567378 0.819759653 0.826041938 0.829369965 0.860401987 0.867445689 0.869035970 0.877824386 0.888283492 0.898160155 0.901192347 0.906195997 0.910942942 0.918392588 0.928049287 0.942415909 0.955448537 0.964500930 0.981612590 1.026947983 1.068973609 1.074564837 1.296072381</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="-3.92299155" y3="-1.46242055" z3="0.90894693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83337355" y3="-1.3902234" z3="0.74625233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.42037833" y3="-1.06271379" z3="0.01115355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.17827093" y3="-2.53259172" z3="0.99067262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.34465627" y3="-0.70068422" z3="2.16528846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.44327497" y3="-0.76246788" z3="2.28024827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11032553" y3="0.37297596" z3="2.04563749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6811093" y3="-1.22742989" z3="3.43733498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58274902" y3="-1.15317864" z3="3.34298229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.91293736" y3="-2.29724186" z3="3.56934378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13660741" y3="-0.47221235" z3="4.68935029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.2422916" y3="-0.52647971" z3="4.74731621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.86435087" y3="0.59524326" z3="4.62140992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60600944" y3="-1.06276412" z3="5.96959198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2353641" y3="-0.78204229" z3="8.10013089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60707864" y3="-1.7470247" z3="8.49288565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23284147" y3="-0.07644798" z3="8.95408947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79580516" y3="-0.95583197" z3="7.60370817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.43046512" y3="0.00407862" z3="7.20581255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79307292" y3="-1.66697467" z3="6.76076258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.13179331" y3="-1.47179912" z3="8.70484575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28157683" y3="-2.41858054" z3="9.09636276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12001939" y3="-0.76124034" z3="9.55310027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.58316744" y3="-1.70367119" z3="8.27024133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.59766814" y3="-2.41579814" z3="7.4255378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12018217" y3="-2.20205564" z3="9.09895163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.33803149" y3="-0.43143416" z3="7.88388882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.39681503" y3="-0.65026751" z3="7.65184308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.89751172" y3="0.04692817" z3="6.99885375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.32210622" y3="0.30348224" z3="8.70831801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.75639548" y3="-2.33872581" z3="6.12404617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30598832" y3="-2.43395926" z3="7.11173625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17898797" y3="-0.27039025" z3="7.03641868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1251812" y3="0.80523973" z3="6.82710285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.67964449" y3="2.29400503" z3="7.84712627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42072993" y3="1.90249226" z3="6.84974162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.55437777" y3="3.38916215" z3="7.81283459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.74842625" y3="2.08559386" z3="8.02220867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80912077" y3="1.6796431" z3="8.94179665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74652027" y3="1.86227092" z3="8.71211561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.00270378" y3="2.20343634" z3="9.89287609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03444115" y3="0.18573772" z3="9.17738194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03680204" y3="0.03735409" z3="9.62705068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31650003" y3="-0.21670841" z3="9.91036018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.04372231" y3="-0.72502379" z3="7.96881847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.95376129" y3="-1.97997437" z3="8.15569438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.69594552" y3="-0.36994786" z3="7.14318111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.923,-1.4624,.9089;-2.8334,-1.3902,.7463;-4.4204,-1.0627,.0112;-4.1783,-2.5326,.9907;-4.3447,-.7007,2.1653;-5.4433,-.7625,2.2802;-4.1103,.373,2.0456;-3.6811,-1.2274,3.4373;-2.5827,-1.1532,3.343;-3.9129,-2.2972,3.5693;-4.1366,-.4722,4.6894;-5.2423,-.5265,4.7473;-3.8644,.5952,4.6214;-3.606,-1.0628,5.9696;-2.2354,-.782,8.1001;-2.6071,-1.747,8.4929;-2.2328,-.0764,8.9541;-.7958,-.9558,7.6037;-.4305,.0041,7.2058;-.7931,-1.667,6.7608;.1318,-1.4718,8.7048;-.2816,-2.4186,9.0964;.12,-.7612,9.5531;1.5832,-1.7037,8.2702;1.5977,-2.4158,7.4255;2.1202,-2.2021,9.099;2.338,-.4314,7.8839;3.3968,-.6503,7.6518;1.8975,.0469,6.9989;2.3221,.3035,8.7083;-3.7564,-2.3387,6.124;-4.306,-2.434,7.1117;-3.179,-.2704,7.0364;-3.1252,.8052,6.8271;-5.6796,2.294,7.8471;-5.4207,1.9025,6.8497;-5.5544,3.3892,7.8128;-6.7484,2.0856,8.0222;-4.8091,1.6796,8.9418;-3.7465,1.8623,8.7121;-5.0027,2.2034,9.8929;-5.0344,.1857,9.1774;-6.0368,.0374,9.6271;-4.3165,-.2167,9.9104;-5.0437,-.725,7.9688;-4.9538,-1.98,8.1557;-5.6959,-.3699,7.1432;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263922750801</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006629573821 0.001573330944 0.032081961333 0.008422630362</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113068910 -0.005192137 0.000318370 0.000547915 0.001300435 0.001456261 0.001974535 0.002719586 0.003007228 0.004460548 0.004604366 0.005748161 0.006573250 0.008007045 0.008624537 0.008769030 0.008949482 0.010394082 0.012206302 0.012430068 0.014965654 0.015999688 0.020181192 0.021295699 0.022740346 0.026363927 0.027272193 0.027868467 0.032271436 0.034507012 0.037147737 0.040667053 0.041394528 0.042527870 0.045206185 0.047522663 0.050724944 0.052448121 0.054068709 0.054364399 0.056093076 0.057896613 0.059286572 0.060281404 0.064738121 0.066440308 0.067698112 0.070417009 0.072097926 0.074812783 0.076238439 0.079499397 0.081031782 0.081614247 0.083264970 0.087499742 0.089121464 0.092865620 0.100555842 0.104139569 0.106570123 0.107927235 0.110951158 0.113636288 0.114232660 0.118387495 0.118567925 0.122011485 0.128260241 0.130006481 0.133082570 0.138931109 0.139934619 0.146118170 0.156177386 0.163736505 0.164661361 0.175833972 0.178841651 0.189337646 0.192025411 0.199258005 0.202673716 0.213725750 0.216534775 0.221275529 0.228392088 0.234790889 0.255630803 0.264820455 0.276536318 0.295349946 0.309019497 0.330122541 0.357841137 0.396910605 0.405567677 0.450222825 0.516240173 0.531112246 0.574424807 0.629486674 0.636904236 0.651105664 0.695362113 0.764309755 0.768683346 0.771164478 0.774895185 0.780114894 0.800554684 0.805619918 0.809939780 0.820150942 0.826051469 0.830406301 0.860419600 0.867782531 0.871795392 0.880584899 0.890205448 0.898593166 0.901280326 0.906287634 0.910943459 0.918395153 0.928198257 0.942417421 0.955465060 0.964725850 0.981730295 1.027856675 1.068970462 1.074563072 1.296175303</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="-3.94558784" y3="-1.4669598" z3="0.90512103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.85629688" y3="-1.40218537" z3="0.73496345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.45246029" y3="-1.06704732" z3="0.00904655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.20827846" y3="-2.53650371" z3="0.98975356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.354513" y3="-0.70350378" z3="2.16079262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.45165739" y3="-0.76097884" z3="2.28493436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.1155578" y3="0.36888454" z3="2.03354347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68437821" y3="-1.22337991" z3="3.43189995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58621886" y3="-1.15390183" z3="3.32732201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.92067687" y3="-2.29185334" z3="3.57029704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12680454" y3="-0.46730264" z3="4.68325407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.2327209" y3="-0.51228368" z3="4.74505194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.84906433" y3="0.59727563" z3="4.61287712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59734685" y3="-1.05944619" z3="5.96389468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23417725" y3="-0.78230966" z3="8.09915596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60357557" y3="-1.73602074" z3="8.50005944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22750023" y3="-0.07341999" z3="8.94207591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79323452" y3="-0.95916597" z3="7.60800679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42301679" y3="0.00803031" z3="7.21641044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78230631" y3="-1.66866692" z3="6.75693103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.13286039" y3="-1.46960387" z3="8.71105632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28021552" y3="-2.42027663" z3="9.09701739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.11267074" y3="-0.75968037" z3="9.56226331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.58429962" y3="-1.70135581" z3="8.28304071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.60426107" y3="-2.41111641" z3="7.43576201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11993343" y3="-2.20053262" z3="9.10924203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.34166785" y3="-0.43262424" z3="7.90376085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.39307774" y3="-0.65773063" z3="7.6682812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.90617441" y3="0.07112406" z3="7.0153148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.33384957" y3="0.29624554" z3="8.73197619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74808931" y3="-2.33483563" z3="6.11738935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.29945774" y3="-2.43289899" z3="7.10230537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17388885" y3="-0.26863215" z3="7.03238699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11942059" y3="0.80524654" z3="6.82298913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.67745681" y3="2.29171662" z3="7.84667065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.41369956" y3="1.90559772" z3="6.84522085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.55254925" y3="3.38777699" z3="7.81739018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.74951444" y3="2.07935582" z3="8.01603791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80848585" y3="1.67550745" z3="8.9419353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74241515" y3="1.86344843" z3="8.71790639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.00876603" y3="2.19392149" z3="9.89827101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03262122" y3="0.18037105" z3="9.17239809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03496566" y3="0.03091398" z3="9.62104821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31476231" y3="-0.22371807" z3="9.90435164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.0421203" y3="-0.72672778" z3="7.96364094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.95075584" y3="-1.98128448" z3="8.14719267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.69172156" y3="-0.37013152" z3="7.13511093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.9456,-1.467,.9051;-2.8563,-1.4022,.735;-4.4525,-1.067,.009;-4.2083,-2.5365,.9898;-4.3545,-.7035,2.1608;-5.4517,-.761,2.2849;-4.1156,.3689,2.0335;-3.6844,-1.2234,3.4319;-2.5862,-1.1539,3.3273;-3.9207,-2.2919,3.5703;-4.1268,-.4673,4.6833;-5.2327,-.5123,4.7451;-3.8491,.5973,4.6129;-3.5973,-1.0594,5.9639;-2.2342,-.7823,8.0992;-2.6036,-1.736,8.5001;-2.2275,-.0734,8.9421;-.7932,-.9592,7.608;-.423,.008,7.2164;-.7823,-1.6687,6.7569;.1329,-1.4696,8.7111;-.2802,-2.4203,9.097;.1127,-.7597,9.5623;1.5843,-1.7014,8.283;1.6043,-2.4111,7.4358;2.1199,-2.2005,9.1092;2.3417,-.4326,7.9038;3.3931,-.6577,7.6683;1.9062,.0711,7.0153;2.3338,.2962,8.732;-3.7481,-2.3348,6.1174;-4.2995,-2.4329,7.1023;-3.1739,-.2686,7.0324;-3.1194,.8052,6.823;-5.6775,2.2917,7.8467;-5.4137,1.9056,6.8452;-5.5525,3.3878,7.8174;-6.7495,2.0794,8.016;-4.8085,1.6755,8.9419;-3.7424,1.8634,8.7179;-5.0088,2.1939,9.8983;-5.0326,.1804,9.1724;-6.035,.0309,9.621;-4.3148,-.2237,9.9044;-5.0421,-.7267,7.9636;-4.9508,-1.9813,8.1472;-5.6917,-.3701,7.1351;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263870045073</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006710901513 0.001659164113 0.027743731627 0.008421717356</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113065999 -0.006709052 0.000319921 0.000543176 0.001347979 0.001500757 0.001992362 0.002718824 0.003110106 0.004519996 0.004606503 0.006090650 0.006825293 0.008489026 0.008640528 0.008802257 0.009376056 0.010489425 0.012273048 0.012542622 0.015122743 0.016311489 0.020449340 0.021472066 0.022788465 0.026381909 0.027338657 0.028486926 0.032272898 0.034758687 0.037377886 0.040685835 0.041457669 0.042599985 0.045517993 0.047574144 0.050852263 0.052829819 0.054125134 0.054365279 0.056255445 0.057943394 0.059336891 0.060770523 0.064740727 0.066637497 0.068013577 0.070416366 0.072347419 0.074847943 0.076247265 0.079957086 0.081015596 0.081611100 0.083262710 0.087499090 0.089135678 0.092865602 0.100733617 0.104272551 0.106600326 0.107965316 0.111146833 0.113640792 0.114231308 0.118383440 0.119037655 0.122340013 0.128328458 0.130482093 0.133140660 0.139617425 0.140185543 0.146538837 0.156203948 0.163814008 0.164672916 0.175838402 0.178890043 0.189768837 0.192421035 0.199560940 0.202673660 0.213776068 0.216689888 0.222125812 0.228601217 0.234897604 0.256454548 0.265030163 0.276521747 0.295427533 0.309036544 0.330122015 0.357858445 0.397384749 0.405572616 0.450235426 0.516342186 0.531119291 0.576409721 0.630331180 0.637985196 0.651601826 0.696048359 0.766397368 0.769425489 0.771214271 0.775331479 0.780942835 0.801170726 0.805623434 0.810344542 0.820556817 0.826062697 0.831954849 0.860434775 0.867789507 0.873723083 0.883552748 0.891801484 0.899105361 0.901283159 0.906298001 0.910954340 0.918395641 0.928418156 0.942505308 0.955472481 0.964730633 0.981753911 1.028427585 1.069049847 1.074593022 1.296377726</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="-3.9650964" y3="-1.4760362" z3="0.90387755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.87518922" y3="-1.42119433" z3="0.72793374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.47249601" y3="-1.07261271" z3="0.01037904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.23602219" y3="-2.5443938" z3="0.99277614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.36223937" y3="-0.70247896" z3="2.15790126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.46169806" y3="-0.74774912" z3="2.28577293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11449181" y3="0.36918842" z3="2.02883547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68837949" y3="-1.23251805" z3="3.42387462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58644924" y3="-1.17628728" z3="3.31359007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.93527078" y3="-2.30016873" z3="3.56502513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11688657" y3="-0.4577853" z3="4.67993042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.2259991" y3="-0.48907861" z3="4.74763798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.82688183" y3="0.60472193" z3="4.60818317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58706142" y3="-1.05569237" z3="5.95939128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22902864" y3="-0.77636049" z3="8.09660953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60412903" y3="-1.74145414" z3="8.48808877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23068611" y3="-0.07061682" z3="8.95132258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78685631" y3="-0.9502703" z3="7.60712747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41469872" y3="0.01533658" z3="7.21879468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77769495" y3="-1.65814497" z3="6.75845683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.1340421" y3="-1.47137223" z3="8.71341768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.2811256" y3="-2.4225572" z3="9.09514982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.11417158" y3="-0.76545496" z3="9.56637351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.58558954" y3="-1.70101429" z3="8.28635396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.6071" y3="-2.40370865" z3="7.42853304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11540863" y3="-2.21125737" z3="9.11456397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.34505004" y3="-0.42384871" z3="7.91794231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.40261146" y3="-0.64420507" z3="7.68605191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.90865572" y3="0.06586672" z3="7.03867845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.32505734" y3="0.2999625" z3="8.75902883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73755254" y3="-2.33274027" z3="6.10881804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.29156287" y3="-2.43197733" z3="7.09218838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16747766" y3="-0.26497754" z3="7.02950141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11461345" y3="0.80861746" z3="6.81977891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.67536584" y3="2.29102841" z3="7.84757036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40648217" y3="1.90787184" z3="6.84651482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.55241688" y3="3.38726725" z3="7.82228344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.74796455" y3="2.07598684" z3="8.01167928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80982156" y3="1.67356207" z3="8.94641581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74465824" y3="1.86239083" z3="8.72456425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.01149648" y3="2.19057622" z3="9.90064455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03278117" y3="0.17685541" z3="9.17127838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03724167" y3="0.02285036" z3="9.61679158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31600171" y3="-0.22875623" z3="9.9037457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.03803239" y3="-0.72700334" z3="7.95659519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.94639778" y3="-1.98297652" z3="8.13604251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.68692264" y3="-0.36805364" z3="7.12933712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-3.9651,-1.476,.9039;-2.8752,-1.4212,.7279;-4.4725,-1.0726,.0104;-4.236,-2.5444,.9928;-4.3622,-.7025,2.1579;-5.4617,-.7477,2.2858;-4.1145,.3692,2.0288;-3.6884,-1.2325,3.4239;-2.5864,-1.1763,3.3136;-3.9353,-2.3002,3.565;-4.1169,-.4578,4.6799;-5.226,-.4891,4.7476;-3.8269,.6047,4.6082;-3.5871,-1.0557,5.9594;-2.229,-.7764,8.0966;-2.6041,-1.7415,8.4881;-2.2307,-.0706,8.9513;-.7869,-.9503,7.6071;-.4147,.0153,7.2188;-.7777,-1.6581,6.7585;.134,-1.4714,8.7134;-.2811,-2.4226,9.0951;.1142,-.7655,9.5664;1.5856,-1.701,8.2864;1.6071,-2.4037,7.4285;2.1154,-2.2113,9.1146;2.3451,-.4238,7.9179;3.4026,-.6442,7.6861;1.9087,.0659,7.0387;2.3251,.3,8.759;-3.7376,-2.3327,6.1088;-4.2916,-2.432,7.0922;-3.1675,-.265,7.0295;-3.1146,.8086,6.8198;-5.6754,2.291,7.8476;-5.4065,1.9079,6.8465;-5.5524,3.3873,7.8223;-6.748,2.076,8.0117;-4.8098,1.6736,8.9464;-3.7447,1.8624,8.7246;-5.0115,2.1906,9.9006;-5.0328,.1769,9.1713;-6.0372,.0229,9.6168;-4.316,-.2288,9.9037;-5.038,-.727,7.9566;-4.9464,-1.983,8.136;-5.6869,-.3681,7.1293;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263799866220</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008410117334 0.001911330735 0.027821300516 0.008420842204</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113076022 -0.006879227 0.000327135 0.000551688 0.001364523 0.001522003 0.001990353 0.002742234 0.003116411 0.004587875 0.004656322 0.006326467 0.007084165 0.008562701 0.008679036 0.008828743 0.009679481 0.010490474 0.012281826 0.012577281 0.015145439 0.016554781 0.020751414 0.021566952 0.023126838 0.026409867 0.027388735 0.029200181 0.032279877 0.035415046 0.037354443 0.040807872 0.041485961 0.043087869 0.045751478 0.047658972 0.050924024 0.053090899 0.054137073 0.054471696 0.056338451 0.057955830 0.059502778 0.061220946 0.064800468 0.066796907 0.069420891 0.070446878 0.072491873 0.074847263 0.076249527 0.080189483 0.081565468 0.082150268 0.083264996 0.087533867 0.089131562 0.092863837 0.100774403 0.105064151 0.106610116 0.108020731 0.111145600 0.113639942 0.114244791 0.118422097 0.119302617 0.122998779 0.128337407 0.130555659 0.133354446 0.139807130 0.141178558 0.146912841 0.156217923 0.163815244 0.164687892 0.175860484 0.178889183 0.190250959 0.192540924 0.199779441 0.202725020 0.213994288 0.216680131 0.222568692 0.229336381 0.235282992 0.258753919 0.265571370 0.277221850 0.295576842 0.309148485 0.330269197 0.357973856 0.397475161 0.405646641 0.450234549 0.516398406 0.531226718 0.577549383 0.631207036 0.641599664 0.652007768 0.696148876 0.767854783 0.770544087 0.771792063 0.777127833 0.782079202 0.801303018 0.805622661 0.810957793 0.821401392 0.826062459 0.832960121 0.860434622 0.868099523 0.875201126 0.887594371 0.891848516 0.899384628 0.901397392 0.906397795 0.910974743 0.918482064 0.929746493 0.942607814 0.955473336 0.964769773 0.982581128 1.028553740 1.069916883 1.074822859 1.296477448</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="-3.98855085" y3="-1.48505185" z3="0.89890766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.9011273" y3="-1.43536383" z3="0.71402802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.49836171" y3="-1.08746449" z3="0.00612473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.26253712" y3="-2.54920017" z3="0.99687077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.37029186" y3="-0.70423935" z3="2.15515535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.46681554" y3="-0.74561456" z3="2.29255957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11913963" y3="0.36396131" z3="2.01668826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69180264" y3="-1.22612329" z3="3.42064295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59498942" y3="-1.17413324" z3="3.30472214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94137253" y3="-2.29100855" z3="3.56756608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.1088056" y3="-0.4564807" z3="4.6700882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.21401228" y3="-0.4799659" z3="4.74068116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.81012753" y3="0.60456667" z3="4.59314477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58088066" y3="-1.04982724" z3="5.95048363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22784727" y3="-0.77483983" z3="8.09431594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.59755552" y3="-1.7347101" z3="8.4875532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22896071" y3="-0.06852448" z3="8.94256184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78418605" y3="-0.94822412" z3="7.60958245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41009655" y3="0.01747647" z3="7.22398448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77244695" y3="-1.6532615" z3="6.75768623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.13177266" y3="-1.47269111" z3="8.71744086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28618811" y3="-2.42546366" z3="9.09309662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.10975602" y3="-0.77122115" z3="9.5746152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.58686641" y3="-1.70070262" z3="8.29757838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.61096897" y3="-2.40012705" z3="7.44426418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11639843" y3="-2.20758997" z3="9.1202138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.34663317" y3="-0.42537153" z3="7.94124286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.40744022" y3="-0.63951935" z3="7.71387321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.92003904" y3="0.08309786" z3="7.05259713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.32817532" y3="0.2953224" z3="8.77280786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72731869" y3="-2.32706068" z3="6.09873909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.28178861" y3="-2.42947301" z3="7.07980389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16450377" y3="-0.26135105" z3="7.02543739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11204344" y3="0.81652261" z3="6.82289028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.67209057" y3="2.29142086" z3="7.8523515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40595943" y3="1.90961828" z3="6.85278166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54823601" y3="3.3873183" z3="7.82948577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.74185539" y3="2.07942622" z3="8.01854142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80762617" y3="1.66804653" z3="8.94752776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74368432" y3="1.85478239" z3="8.72635556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.00809048" y3="2.18220444" z3="9.90273205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03229692" y3="0.17089469" z3="9.16619915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03775726" y3="0.01522625" z3="9.60824216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31826067" y3="-0.23783624" z3="9.90022571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.03376278" y3="-0.72830075" z3="7.94775948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.94275948" y3="-1.98388611" z3="8.12417722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.68140445" y3="-0.36592048" z3="7.12102421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-3.9886,-1.4851,.8989;-2.9011,-1.4354,.714;-4.4984,-1.0875,.0061;-4.2625,-2.5492,.9969;-4.3703,-.7042,2.1552;-5.4668,-.7456,2.2926;-4.1191,.364,2.0167;-3.6918,-1.2261,3.4206;-2.595,-1.1741,3.3047;-3.9414,-2.291,3.5676;-4.1088,-.4565,4.6701;-5.214,-.48,4.7407;-3.8101,.6046,4.5931;-3.5809,-1.0498,5.9505;-2.2278,-.7748,8.0943;-2.5976,-1.7347,8.4876;-2.229,-.0685,8.9426;-.7842,-.9482,7.6096;-.4101,.0175,7.224;-.7724,-1.6533,6.7577;.1318,-1.4727,8.7174;-.2862,-2.4255,9.0931;.1098,-.7712,9.5746;1.5869,-1.7007,8.2976;1.611,-2.4001,7.4443;2.1164,-2.2076,9.1202;2.3466,-.4254,7.9412;3.4074,-.6395,7.7139;1.92,.0831,7.0526;2.3282,.2953,8.7728;-3.7273,-2.3271,6.0987;-4.2818,-2.4295,7.0798;-3.1645,-.2614,7.0254;-3.112,.8165,6.8229;-5.6721,2.2914,7.8524;-5.406,1.9096,6.8528;-5.5482,3.3873,7.8295;-6.7419,2.0794,8.0185;-4.8076,1.668,8.9475;-3.7437,1.8548,8.7264;-5.0081,2.1822,9.9027;-5.0323,.1709,9.1662;-6.0378,.0152,9.6082;-4.3183,-.2378,9.9002;-5.0338,-.7283,7.9478;-4.9428,-1.9839,8.1242;-5.6814,-.3659,7.121;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263799797296</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007554386686 0.001735868757 0.033051058744 0.008422048736</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113043468 -0.005806142 0.000306135 0.000544541 0.001368233 0.001523907 0.001996668 0.002760828 0.003240765 0.004589087 0.004657468 0.006356381 0.007126574 0.008583660 0.008672243 0.008828426 0.009674349 0.010497887 0.012309436 0.012576096 0.015157995 0.016575273 0.020757003 0.021559052 0.023354443 0.026523968 0.027387136 0.029293272 0.032332721 0.035497557 0.037594771 0.040874712 0.041485945 0.043640981 0.045844962 0.047661406 0.050914845 0.053058690 0.054137654 0.054576267 0.056334316 0.058066670 0.059863378 0.061453705 0.064955082 0.066885385 0.070278773 0.071171099 0.072619201 0.075164499 0.076275889 0.080190807 0.081556354 0.083217342 0.083479891 0.087746546 0.089137348 0.092874590 0.101270693 0.105892329 0.106838350 0.108149465 0.111198053 0.113639587 0.114267981 0.118588149 0.119359959 0.123503182 0.128337959 0.130579472 0.133459030 0.139970926 0.141632704 0.147089522 0.156555483 0.163820976 0.164750241 0.175857674 0.178957456 0.190385592 0.192693161 0.199860799 0.202794546 0.214129586 0.216682982 0.222542799 0.230592876 0.236381658 0.259788261 0.265580593 0.278110115 0.295577473 0.309242695 0.330324966 0.358104059 0.397520959 0.405882938 0.450549960 0.516505278 0.531227426 0.578526861 0.631365482 0.646040510 0.652018885 0.696149537 0.768138911 0.770582112 0.772504762 0.778814503 0.782824768 0.801402420 0.805662433 0.811045154 0.822286094 0.826070457 0.833320571 0.860451351 0.868525300 0.876082981 0.889611351 0.894479673 0.899434344 0.901660970 0.906402181 0.910980132 0.918825551 0.931340873 0.942604315 0.955732759 0.964766478 0.985568970 1.028612546 1.070977569 1.075249722 1.296475771</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="-4.00693753" y3="-1.49603272" z3="0.89638068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.91990546" y3="-1.45511378" z3="0.70474402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.52084921" y3="-1.09678217" z3="0.00481495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.28970801" y3="-2.55979632" z3="1.00155833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.37808074" y3="-0.70649123" z3="2.1482689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.47442842" y3="-0.74023882" z3="2.29307416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.12088299" y3="0.35976928" z3="2.00424681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69506928" y3="-1.22929512" z3="3.41165915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59626175" y3="-1.18448973" z3="3.28507618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94937602" y3="-2.29049044" z3="3.56653798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.09774368" y3="-0.44526431" z3="4.66631537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.20589039" y3="-0.45699401" z3="4.74338463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.79389574" y3="0.60947986" z3="4.58497624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57170221" y3="-1.04457935" z3="5.94668274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22613694" y3="-0.77239384" z3="8.09176555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60070293" y3="-1.73196742" z3="8.48481184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22712994" y3="-0.0664091" z3="8.94060953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78207059" y3="-0.94822036" z3="7.61062674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40646189" y3="0.0208061" z3="7.23066866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76631729" y3="-1.65075663" z3="6.75432232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.1314877" y3="-1.47206055" z3="8.71808388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28495841" y3="-2.42538783" z3="9.090399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.10037883" y3="-0.7712722" z3="9.57682338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.59027313" y3="-1.69541481" z3="8.30381923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62042768" y3="-2.38985914" z3="7.44110175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11186515" y3="-2.21486149" z3="9.13282708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.35211843" y3="-0.4167294" z3="7.95551343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.40474624" y3="-0.63866975" z3="7.72666365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.91907983" y3="0.08869826" z3="7.08065947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.32834366" y3="0.29688046" z3="8.80585892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71777592" y3="-2.32156835" z3="6.09242293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27668322" y3="-2.4245044" z3="7.07324617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16081451" y3="-0.25668727" z3="7.02164827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11026118" y3="0.817116" z3="6.81631691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.66932878" y3="2.29238095" z3="7.85881071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40282636" y3="1.91726131" z3="6.85463698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54391445" y3="3.38861945" z3="7.84211631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.74098668" y3="2.07919919" z3="8.02287237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80474054" y3="1.66224007" z3="8.94879421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.7381837" y3="1.85273581" z3="8.73145424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.00888487" y3="2.16861949" z3="9.91079748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02976572" y3="0.16450641" z3="9.16002043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03344721" y3="0.01052172" z3="9.60205219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31577158" y3="-0.24764346" z3="9.89085371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.03162727" y3="-0.72889666" z3="7.94080328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.93838113" y3="-1.98592286" z3="8.11193298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.67830212" y3="-0.36470359" z3="7.11429812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-4.0069,-1.496,.8964;-2.9199,-1.4551,.7047;-4.5208,-1.0968,.0048;-4.2897,-2.5598,1.0016;-4.3781,-.7065,2.1483;-5.4744,-.7402,2.2931;-4.1209,.3598,2.0042;-3.6951,-1.2293,3.4117;-2.5963,-1.1845,3.2851;-3.9494,-2.2905,3.5665;-4.0977,-.4453,4.6663;-5.2059,-.457,4.7434;-3.7939,.6095,4.585;-3.5717,-1.0446,5.9467;-2.2261,-.7724,8.0918;-2.6007,-1.732,8.4848;-2.2271,-.0664,8.9406;-.7821,-.9482,7.6106;-.4065,.0208,7.2307;-.7663,-1.6508,6.7543;.1315,-1.4721,8.7181;-.285,-2.4254,9.0904;.1004,-.7713,9.5768;1.5903,-1.6954,8.3038;1.6204,-2.3899,7.4411;2.1119,-2.2149,9.1328;2.3521,-.4167,7.9555;3.4047,-.6387,7.7267;1.9191,.0887,7.0807;2.3283,.2969,8.8059;-3.7178,-2.3216,6.0924;-4.2767,-2.4245,7.0732;-3.1608,-.2567,7.0216;-3.1103,.8171,6.8163;-5.6693,2.2924,7.8588;-5.4028,1.9173,6.8546;-5.5439,3.3886,7.8421;-6.741,2.0792,8.0229;-4.8047,1.6622,8.9488;-3.7382,1.8527,8.7315;-5.0089,2.1686,9.9108;-5.0298,.1645,9.16;-6.0334,.0105,9.6021;-4.3158,-.2476,9.8909;-5.0316,-.7289,7.9408;-4.9384,-1.9859,8.1119;-5.6783,-.3647,7.1143;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263768797115</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006865738966 0.001730555574 0.026213532547 0.008420559158</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113144961 -0.006233783 0.000292891 0.000540629 0.001395407 0.001524607 0.002000700 0.002768829 0.003264733 0.004649884 0.004707532 0.006382267 0.007127509 0.008579422 0.008673416 0.008857054 0.009677130 0.010529271 0.012313344 0.012602007 0.015302511 0.016591744 0.020807790 0.021637248 0.023375810 0.026589289 0.027578603 0.029317752 0.032369509 0.035545528 0.038638859 0.040882667 0.041493850 0.043746743 0.045879882 0.047661792 0.050953945 0.053124132 0.054143395 0.054577941 0.056333473 0.058112016 0.060092748 0.061576256 0.064949475 0.067000376 0.070271017 0.071482447 0.072815974 0.075356630 0.076637667 0.080193829 0.081565147 0.083209296 0.084352166 0.088141063 0.089135589 0.092989815 0.102004038 0.106127879 0.107089849 0.108446070 0.111380602 0.113639784 0.114268077 0.118704763 0.119380233 0.123477251 0.128337615 0.130845110 0.133547913 0.140104055 0.141887030 0.147210703 0.157324126 0.163835618 0.164757150 0.175854339 0.178990111 0.190396348 0.193042962 0.199866895 0.202837514 0.214123421 0.216693867 0.222643359 0.232310573 0.237606721 0.260383398 0.265772999 0.278389023 0.295870126 0.309334118 0.330312799 0.358132828 0.397688213 0.405894848 0.452039844 0.516847511 0.531716595 0.579051458 0.631364170 0.649212910 0.652605074 0.696174941 0.768145495 0.770607962 0.773168982 0.779192316 0.782812737 0.801763224 0.805770517 0.811130589 0.822890241 0.826078191 0.833408533 0.860509826 0.869007309 0.876584753 0.889633085 0.898320335 0.899961611 0.901833484 0.906490251 0.911207834 0.919250387 0.932788867 0.943015241 0.956022274 0.964782819 0.988393210 1.028657048 1.072021450 1.076115215 1.296479675</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="-4.02688524" y3="-1.50769136" z3="0.89365694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.93926484" y3="-1.47685344" z3="0.69612686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.54323391" y3="-1.10890593" z3="0.00368818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.31393524" y3="-2.56743797" z3="1.00325456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.38350615" y3="-0.70916757" z3="2.14504872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.48102707" y3="-0.73196722" z3="2.29419592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11937265" y3="0.35492108" z3="1.9955661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69590585" y3="-1.23247597" z3="3.40627184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59854059" y3="-1.19789829" z3="3.27583798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96109839" y3="-2.2941926" z3="3.56518323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.08784711" y3="-0.44016989" z3="4.65725397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.19412311" y3="-0.43980954" z3="4.73727938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.76768221" y3="0.61553412" z3="4.57295496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56332865" y3="-1.03929047" z3="5.9377511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60150871" y3="-1.73473283" z3="8.47439141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23285071" y3="-0.06708437" z3="8.94768555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7785749" y3="-0.94107769" z3="7.61162822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76361629" y3="-1.64524753" z3="6.76326478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.13078754" y3="-1.47007407" z3="8.72301852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.2886831" y3="-2.42797902" z3="9.08817246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.1018602" y3="-0.77331385" z3="9.58137124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5854348" y3="-1.69490691" z3="8.31122308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.61958125" y3="-2.38397719" z3="7.44539859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10954452" y3="-2.21052438" z3="9.13098184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.34873912" y3="-0.41487803" z3="7.97537217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.41031286" y3="-0.63046032" z3="7.75058346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.92741461" y3="0.10930702" z3="7.09141906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.33248384" y3="0.29288676" z3="8.81770624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70723796" y3="-2.31756246" z3="6.08110816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27193539" y3="-2.4266087" z3="7.05780212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15674059" y3="-0.25344467" z3="7.01746979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1074916" y3="0.82393066" z3="6.81706921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.66520504" y3="2.29511631" z3="7.86692028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39477127" y3="1.92740226" z3="6.85988071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.53925441" y3="3.39174385" z3="7.85926772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.73909783" y3="2.07941492" z3="8.02469964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80316783" y3="1.65817079" z3="8.95719576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.73787078" y3="1.84696845" z3="8.73964396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.00388042" y3="2.16093684" z3="9.91806486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0296575" y3="0.15915237" z3="9.15881806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03732171" y3="-0.00032597" z3="9.59628595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31759939" y3="-0.25851748" z3="9.88937361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.02959548" y3="-0.72851236" z3="7.93255603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.93992383" y3="-1.98564371" z3="8.09886995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.67361464" y3="-0.3590665" z3="7.10502759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-4.0269,-1.5077,.8937;-2.9393,-1.4769,.6961;-4.5432,-1.1089,.0037;-4.3139,-2.5674,1.0033;-4.3835,-.7092,2.145;-5.481,-.732,2.2942;-4.1194,.3549,1.9956;-3.6959,-1.2325,3.4063;-2.5985,-1.1979,3.2758;-3.9611,-2.2942,3.5652;-4.0878,-.4402,4.6573;-5.1941,-.4398,4.7373;-3.7677,.6155,4.573;-3.5633,-1.0393,5.9378;-2.2251,-.7688,8.0897;-2.6015,-1.7347,8.4744;-2.2329,-.0671,8.9477;-.7786,-.9411,7.6116;-.4032,.0224,7.2293;-.7636,-1.6452,6.7633;.1308,-1.4701,8.723;-.2887,-2.428,9.0882;.1019,-.7733,9.5814;1.5854,-1.6949,8.3112;1.6196,-2.384,7.4454;2.1095,-2.2105,9.131;2.3487,-.4149,7.9754;3.4103,-.6305,7.7506;1.9274,.1093,7.0914;2.3325,.2929,8.8177;-3.7072,-2.3176,6.0811;-4.2719,-2.4266,7.0578;-3.1567,-.2534,7.0175;-3.1075,.8239,6.8171;-5.6652,2.2951,7.8669;-5.3948,1.9274,6.8599;-5.5393,3.3917,7.8593;-6.7391,2.0794,8.0247;-4.8032,1.6582,8.9572;-3.7379,1.847,8.7396;-5.0039,2.1609,9.9181;-5.0297,.1592,9.1588;-6.0373,-.0003,9.5963;-4.3176,-.2585,9.8894;-5.0296,-.7285,7.9326;-4.9399,-1.9856,8.0989;-5.6736,-.3591,7.105;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263683890300</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009483884097 0.002040994933 0.024544993912 0.008421796425</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113125360 -0.009214767 0.000290280 0.000540100 0.001394286 0.001530280 0.002067401 0.002858244 0.003443420 0.004656571 0.004812346 0.006507321 0.007137393 0.008603804 0.008673383 0.008973151 0.009922343 0.010535636 0.012317201 0.012607839 0.015429707 0.016834307 0.021004004 0.021608588 0.023380274 0.026598531 0.027782925 0.029485663 0.032365917 0.035663294 0.040875549 0.041256740 0.042382406 0.043810201 0.045977419 0.047661851 0.051044663 0.053125812 0.054198631 0.054577759 0.056328623 0.058105776 0.060127784 0.061611382 0.064995432 0.066986565 0.070284264 0.071459365 0.072931683 0.075346661 0.076954750 0.080189744 0.081563206 0.083230837 0.084920085 0.088565248 0.089372801 0.093319215 0.102435279 0.106154077 0.107084226 0.108638411 0.111567495 0.113644824 0.114297603 0.118782431 0.119381469 0.124102830 0.128346309 0.131464285 0.133580899 0.140116565 0.142284476 0.147307634 0.158043109 0.164042608 0.164767840 0.175852674 0.178986403 0.190395186 0.194063031 0.199973143 0.202997761 0.214217732 0.216759565 0.222686065 0.234094692 0.238918271 0.260884255 0.266645680 0.278324495 0.296912562 0.309377672 0.330288694 0.358127468 0.397967716 0.406125473 0.455098328 0.517774278 0.533470398 0.579131511 0.631502932 0.649422880 0.658035032 0.696466916 0.768252601 0.770603753 0.775585129 0.779185464 0.783141852 0.801886561 0.805767499 0.811364213 0.823437365 0.826220696 0.833813394 0.860641657 0.869622530 0.877269818 0.889855146 0.899292573 0.901181874 0.902457786 0.906543504 0.911596881 0.919596728 0.934076030 0.943648846 0.956578525 0.964835754 0.990554868 1.028659275 1.072593503 1.076518235 1.296487886</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="-4.04342919" y3="-1.51850702" z3="0.89056463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.96021421" y3="-1.49211979" z3="0.68637061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5642745" y3="-1.12481934" z3="0.00082772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.33814505" y3="-2.57763459" z3="1.00986331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.38898325" y3="-0.7126314" z3="2.14059572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.48240492" y3="-0.73222448" z3="2.2972344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11901169" y3="0.34972448" z3="1.98091182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69905165" y3="-1.2298271" z3="3.40160533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60070425" y3="-1.20217496" z3="3.26524522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96408024" y3="-2.2865712" z3="3.56588432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.07825604" y3="-0.43712217" z3="4.64833428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18514691" y3="-0.42609643" z3="4.72957197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.75387676" y3="0.61313827" z3="4.56079315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.55819497" y3="-1.03596687" z3="5.9304964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22582271" y3="-0.76985552" z3="8.08694604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.59660766" y3="-1.72698407" z3="8.47800664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23119036" y3="-0.0647752" z3="8.932233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77897569" y3="-0.94169322" z3="7.61222731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39800091" y3="0.03311464" z3="7.24113786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75742342" y3="-1.63968127" z3="6.74893601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.12849354" y3="-1.47239746" z3="8.72255948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28731723" y3="-2.42709298" z3="9.08695725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.09215772" y3="-0.77819326" z3="9.58826994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5907845" y3="-1.68899168" z3="8.31440786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62292159" y3="-2.37362191" z3="7.4499122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10705285" y3="-2.21768536" z3="9.14096891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.35450049" y3="-0.40602711" z3="7.98643548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.41641946" y3="-0.61761362" z3="7.7672511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.93012535" y3="0.10059511" z3="7.11336031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.31819302" y3="0.29950243" z3="8.84225123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70237787" y3="-2.31476843" z3="6.0714448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.2658625" y3="-2.42556664" z3="7.04280236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15531865" y3="-0.25228825" z3="7.01324824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10476407" y3="0.82595603" z3="6.81675887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.6593766" y3="2.29906804" z3="7.87627131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39320434" y3="1.93437679" z3="6.8703151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.5316737" y3="3.39475485" z3="7.87372538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.73038736" y3="2.08775968" z3="8.03690613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.79878591" y3="1.65309267" z3="8.9617546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.73249092" y3="1.83959878" z3="8.74629025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.99926988" y3="2.15071928" z3="9.92715621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03052455" y3="0.15349757" z3="9.15507611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03848633" y3="-0.00557763" z3="9.58970803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32160706" y3="-0.26961118" z3="9.88609413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.02982736" y3="-0.7280663" z3="7.92465447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.94181131" y3="-1.98609798" z3="8.08483859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.67125255" y3="-0.35327691" z3="7.09814779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-4.0434,-1.5185,.8906;-2.9602,-1.4921,.6864;-4.5643,-1.1248,.0008;-4.3381,-2.5776,1.0099;-4.389,-.7126,2.1406;-5.4824,-.7322,2.2972;-4.119,.3497,1.9809;-3.6991,-1.2298,3.4016;-2.6007,-1.2022,3.2652;-3.9641,-2.2866,3.5659;-4.0783,-.4371,4.6483;-5.1851,-.4261,4.7296;-3.7539,.6131,4.5608;-3.5582,-1.036,5.9305;-2.2258,-.7699,8.0869;-2.5966,-1.727,8.478;-2.2312,-.0648,8.9322;-.779,-.9417,7.6122;-.398,.0331,7.2411;-.7574,-1.6397,6.7489;.1285,-1.4724,8.7226;-.2873,-2.4271,9.087;.0922,-.7782,9.5883;1.5908,-1.689,8.3144;1.6229,-2.3736,7.4499;2.1071,-2.2177,9.141;2.3545,-.406,7.9864;3.4164,-.6176,7.7673;1.9301,.1006,7.1134;2.3182,.2995,8.8423;-3.7024,-2.3148,6.0714;-4.2659,-2.4256,7.0428;-3.1553,-.2523,7.0132;-3.1048,.826,6.8168;-5.6594,2.2991,7.8763;-5.3932,1.9344,6.8703;-5.5317,3.3948,7.8737;-6.7304,2.0878,8.0369;-4.7988,1.6531,8.9618;-3.7325,1.8396,8.7463;-4.9993,2.1507,9.9272;-5.0305,.1535,9.1551;-6.0385,-.0056,9.5897;-4.3216,-.2696,9.8861;-5.0298,-.7281,7.9247;-4.9418,-1.9861,8.0848;-5.6713,-.3533,7.0981;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263596040031</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010949400070 0.002432167537 0.027599342739 0.008422028904</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113189302 -0.009837524 0.000267933 0.000549658 0.001405214 0.001537688 0.002133340 0.002879663 0.003842105 0.004789771 0.004889846 0.006506559 0.007137634 0.008602012 0.008675396 0.008978330 0.010066054 0.010537536 0.012351766 0.012617957 0.015423208 0.016946541 0.021083408 0.021928965 0.023387536 0.026923625 0.027830195 0.029594259 0.032501757 0.035713388 0.040873949 0.041406732 0.043488577 0.045534417 0.047661924 0.047739999 0.051195166 0.053177153 0.054356900 0.054576540 0.056328694 0.058119752 0.060228116 0.061611928 0.065138503 0.067010150 0.070363672 0.071559329 0.073018697 0.075371643 0.076959440 0.080204103 0.081751403 0.083230972 0.085209893 0.088604810 0.090054777 0.093490616 0.102415852 0.106153859 0.107134127 0.108635737 0.111608328 0.113651401 0.114404947 0.118785249 0.119459100 0.125891816 0.128471850 0.133348077 0.133676679 0.140156584 0.142945058 0.147451174 0.158251692 0.164533317 0.165163520 0.175890398 0.179105318 0.190435201 0.195118383 0.200156937 0.203594029 0.214213988 0.216787506 0.222793130 0.234760826 0.240502505 0.261530515 0.267080187 0.278416870 0.297538316 0.309445156 0.330470320 0.358236090 0.398476852 0.406870983 0.457465607 0.519410311 0.534980450 0.579228897 0.631571257 0.649585682 0.666731466 0.697766066 0.768280361 0.770598995 0.779133362 0.779898054 0.787050670 0.801903430 0.806190477 0.811389563 0.824226965 0.826347124 0.834626294 0.860760035 0.870748927 0.878705054 0.892555954 0.900037526 0.901364394 0.904162774 0.906783286 0.912356828 0.919823294 0.935746901 0.944266856 0.957180412 0.964826291 0.990929862 1.029207879 1.072658323 1.076512083 1.296487710</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="-4.0592935" y3="-1.53172209" z3="0.88758722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.97384506" y3="-1.51453334" z3="0.67578142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.57937622" y3="-1.13800668" z3="-0.0015057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.35752411" y3="-2.58721692" z3="1.01510335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.39340878" y3="-0.71560502" z3="2.13258359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.48897262" y3="-0.72594108" z3="2.29582331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.12036542" y3="0.34233165" z3="1.96923293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69953942" y3="-1.23528596" z3="3.39165496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60406741" y3="-1.21307859" z3="3.2491727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.972641" y3="-2.2904304" z3="3.5646384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.06836948" y3="-0.42748294" z3="4.64362441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17515954" y3="-0.40573664" z3="4.72972092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.7351788" y3="0.61842815" z3="4.55197481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.55043428" y3="-1.03131059" z3="5.92592572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22317718" y3="-0.76444328" z3="8.0823593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60089508" y3="-1.73188487" z3="8.46456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23546025" y3="-0.06336264" z3="8.93962284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77443689" y3="-0.93523826" z3="7.61197013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39890617" y3="0.03001905" z3="7.23723915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75513505" y3="-1.63353605" z3="6.75714275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.12808004" y3="-1.46996916" z3="8.72653865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29281474" y3="-2.43094438" z3="9.08292584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.09009897" y3="-0.77902341" z3="9.59005869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.58918548" y3="-1.6883132" z3="8.32513905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.63055436" y3="-2.36758771" z3="7.44864253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10657886" y3="-2.21448789" z3="9.14479561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.35147136" y3="-0.40357685" z3="8.00769496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.4081513" y3="-0.61547669" z3="7.78314165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.93317558" y3="0.12819446" z3="7.1267581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.32033949" y3="0.29675322" z3="8.85981072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69595664" y3="-2.30933553" z3="6.06528744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26313581" y3="-2.41652061" z3="7.03599213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1509234" y3="-0.24766041" z3="7.00746187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10253388" y3="0.82676255" z3="6.80757959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.65507086" y3="2.30247335" z3="7.88914918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39265537" y3="1.94307484" z3="6.87945079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.52258146" y3="3.39729298" z3="7.89157848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.72681074" y3="2.09522764" z3="8.05141406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.79433396" y3="1.64649873" z3="8.96693882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.72715365" y3="1.83294825" z3="8.75242586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.99454957" y3="2.13653654" z3="9.93753812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03002382" y3="0.14670308" z3="9.15019067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.0374405" y3="-0.00900028" z3="9.58348561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32331136" y3="-0.28214392" z3="9.87879261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.02922512" y3="-0.72824869" z3="7.91589227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.94049189" y3="-1.98703691" z3="8.07067203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66992043" y3="-0.3497662" z3="7.09178425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 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:-4.0593,-1.5317,.8876;-2.9738,-1.5145,.6758;-4.5794,-1.138,-.0015;-4.3575,-2.5872,1.0151;-4.3934,-.7156,2.1326;-5.489,-.7259,2.2958;-4.1204,.3423,1.9692;-3.6995,-1.2353,3.3917;-2.6041,-1.2131,3.2492;-3.9726,-2.2904,3.5646;-4.0684,-.4275,4.6436;-5.1752,-.4057,4.7297;-3.7352,.6184,4.552;-3.5504,-1.0313,5.9259;-2.2232,-.7644,8.0824;-2.6009,-1.7319,8.4646;-2.2355,-.0634,8.9396;-.7744,-.9352,7.612;-.3989,.03,7.2372;-.7551,-1.6335,6.7571;.1281,-1.47,8.7265;-.2928,-2.4309,9.0829;.0901,-.779,9.5901;1.5892,-1.6883,8.3251;1.6306,-2.3676,7.4486;2.1066,-2.2145,9.1448;2.3515,-.4036,8.0077;3.4082,-.6155,7.7831;1.9332,.1282,7.1268;2.3203,.2968,8.8598;-3.696,-2.3093,6.0653;-4.2631,-2.4165,7.036;-3.1509,-.2477,7.0075;-3.1025,.8268,6.8076;-5.6551,2.3025,7.8891;-5.3927,1.9431,6.8795;-5.5226,3.3973,7.8916;-6.7268,2.0952,8.0514;-4.7943,1.6465,8.9669;-3.7272,1.8329,8.7524;-4.9945,2.1365,9.9375;-5.03,.1467,9.1502;-6.0374,-.009,9.5835;-4.3233,-.2821,9.8788;-5.0292,-.7282,7.9159;-4.9405,-1.987,8.0707;-5.6699,-.3498,7.0918;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263623105823</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008384371317 0.002010119415 0.027991953721 0.008422225850</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113169526 -0.006288006 0.000261096 0.000554733 0.001404366 0.001557571 0.002146067 0.002877719 0.003874926 0.004819131 0.005095584 0.006571689 0.007138349 0.008635570 0.008728895 0.008979852 0.010063530 0.010568390 0.012356043 0.012630300 0.015439587 0.016955367 0.021073468 0.022181376 0.023407381 0.027223134 0.027826905 0.029599427 0.032743980 0.035749562 0.040884845 0.041416997 0.043550363 0.045637914 0.047646544 0.049021517 0.051321247 0.053187308 0.054430256 0.054628090 0.056331704 0.058153824 0.060439192 0.061732622 0.065145958 0.067085834 0.070522917 0.071560432 0.073035191 0.075399056 0.076970797 0.080225363 0.082053337 0.083233023 0.085271024 0.088608258 0.090315112 0.093473464 0.103515774 0.106158924 0.107221076 0.108768741 0.111637797 0.113652748 0.114433353 0.118783543 0.119495871 0.126396534 0.128687241 0.133608660 0.136023343 0.140185284 0.143658235 0.147494241 0.158246867 0.164587094 0.165953435 0.175910331 0.179341313 0.190502041 0.195630570 0.200183130 0.204205183 0.214396821 0.216791434 0.223604267 0.234932831 0.241405511 0.261957703 0.267052980 0.278620037 0.297523943 0.309469695 0.330827161 0.358573872 0.399080495 0.406988028 0.458177901 0.521095295 0.535058165 0.579407619 0.631651846 0.649973721 0.671100196 0.699546720 0.768279924 0.770598370 0.779266234 0.780857230 0.792999852 0.801913404 0.807675303 0.811433206 0.824815735 0.826348604 0.835741986 0.860758637 0.871065666 0.879477247 0.895914393 0.900626190 0.901388585 0.905710701 0.910027456 0.912972303 0.919954846 0.937857315 0.944263300 0.957582344 0.964833279 0.990988081 1.030029009 1.073089895 1.077155426 1.296494298</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="-4.07354955" y3="-1.54594915" z3="0.88485632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.99061149" y3="-1.53544258" z3="0.66759883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59987458" y3="-1.15537372" z3="-0.00371613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.37694369" y3="-2.59884837" z3="1.01926457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.3961661" y3="-0.72009854" z3="2.1294214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.49024722" y3="-0.72214454" z3="2.29608251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11418815" y3="0.33732882" z3="1.95634102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.70000632" y3="-1.23510356" z3="3.38867096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60341438" y3="-1.22145111" z3="3.24097028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97900947" y3="-2.28875961" z3="3.56493593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.06004567" y3="-0.42487009" z3="4.63333791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.16484255" y3="-0.39295342" z3="4.72101269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.71232058" y3="0.62127685" z3="4.53780414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54602737" y3="-1.02658044" z3="5.91671632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22626055" y3="-0.76848192" z3="8.08127388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60111583" y3="-1.73098349" z3="8.46402622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23656116" y3="-0.06891109" z3="8.93565726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77721008" y3="-0.93693891" z3="7.61270928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39745794" y3="0.03682609" z3="7.2450377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75163802" y3="-1.63305597" z3="6.75298524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.12511137" y3="-1.46990094" z3="8.7248739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29072242" y3="-2.42938798" z3="9.08015824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08131315" y3="-0.78022621" z3="9.59169374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5878932" y3="-1.68105131" z3="8.32456591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.63174415" y3="-2.35733607" z3="7.4525739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.1014779" y3="-2.2128584" z3="9.1469525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.35008524" y3="-0.39261399" z3="8.01564491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.41429149" y3="-0.60348056" z3="7.8026653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.93151907" y3="0.13013646" z3="7.14270713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.31621767" y3="0.30200118" z3="8.87524199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6873213" y3="-2.30584886" z3="6.05377555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26357432" y3="-2.41836105" z3="7.02218844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15194124" y3="-0.24602526" z3="7.00626041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10236225" y3="0.83429149" z3="6.81417699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.64909942" y3="2.30917409" z3="7.90326973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3834988" y3="1.96136509" z3="6.88649554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.51233309" y3="3.40536945" z3="7.91957044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.72537389" y3="2.09911002" z3="8.05852464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.78996606" y3="1.64110975" z3="8.9765067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.72408991" y3="1.82515928" z3="8.75923147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9825672" y3="2.12570306" z3="9.94819263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02905713" y3="0.14058156" z3="9.14801029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04014894" y3="-0.01795819" z3="9.57708315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32458079" y3="-0.29582987" z3="9.87465735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.0286751" y3="-0.72701579" z3="7.90688632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.94828924" y3="-1.98664028" z3="8.05691276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66604546" y3="-0.33961464" z3="7.08154559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 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 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-4.0735,-1.5459,.8849;-2.9906,-1.5354,.6676;-4.5999,-1.1554,-.0037;-4.3769,-2.5988,1.0193;-4.3962,-.7201,2.1294;-5.4902,-.7221,2.2961;-4.1142,.3373,1.9563;-3.7,-1.2351,3.3887;-2.6034,-1.2215,3.241;-3.979,-2.2888,3.5649;-4.06,-.4249,4.6333;-5.1648,-.393,4.721;-3.7123,.6213,4.5378;-3.546,-1.0266,5.9167;-2.2263,-.7685,8.0813;-2.6011,-1.731,8.464;-2.2366,-.0689,8.9357;-.7772,-.9369,7.6127;-.3975,.0368,7.245;-.7516,-1.6331,6.753;.1251,-1.4699,8.7249;-.2907,-2.4294,9.0802;.0813,-.7802,9.5917;1.5879,-1.6811,8.3246;1.6317,-2.3573,7.4526;2.1015,-2.2129,9.147;2.3501,-.3926,8.0156;3.4143,-.6035,7.8027;1.9315,.1301,7.1427;2.3162,.302,8.8752;-3.6873,-2.3058,6.0538;-4.2636,-2.4184,7.0222;-3.1519,-.246,7.0063;-3.1024,.8343,6.8142;-5.6491,2.3092,7.9033;-5.3835,1.9614,6.8865;-5.5123,3.4054,7.9196;-6.7254,2.0991,8.0585;-4.79,1.6411,8.9765;-3.7241,1.8252,8.7592;-4.9826,2.1257,9.9482;-5.0291,.1406,9.148;-6.0401,-.018,9.5771;-4.3246,-.2958,9.8747;-5.0287,-.727,7.9069;-4.9483,-1.9866,8.0569;-5.666,-.3396,7.0815;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263641056800</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005030546831 0.001438996991 0.028574600022 0.008420695995</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113217007 -0.004164862 0.000216572 0.000557414 0.001414796 0.001574720 0.002152883 0.002876234 0.003889326 0.004833197 0.005170774 0.006843471 0.007173054 0.008637909 0.008798097 0.008996192 0.010289275 0.010631799 0.012370353 0.012679182 0.015436200 0.017267182 0.021065358 0.022226296 0.023474213 0.027384841 0.027840670 0.029602014 0.033000483 0.035857732 0.040900672 0.041416117 0.043591183 0.045638868 0.047718298 0.049383952 0.051377500 0.053186288 0.054438283 0.054660509 0.056377008 0.058175118 0.060496054 0.061788106 0.065141486 0.067069570 0.070526300 0.071568254 0.073037590 0.075636411 0.076968374 0.080224076 0.082280036 0.083250003 0.085360910 0.088621125 0.090296372 0.093566568 0.104112968 0.106159486 0.107214757 0.109201271 0.112047470 0.113668545 0.114432275 0.118783179 0.119487353 0.126415898 0.128838402 0.133628378 0.137292423 0.140180253 0.144113431 0.147502466 0.158255802 0.164591124 0.166189302 0.175921122 0.179484336 0.190608632 0.195754686 0.200223809 0.204213778 0.214756243 0.216949482 0.224595058 0.234978065 0.241756561 0.262269584 0.267277705 0.278777459 0.298244067 0.309737910 0.331131566 0.358869378 0.399451445 0.407029274 0.458294072 0.522699712 0.535370327 0.579476683 0.632282700 0.650040330 0.671611785 0.700213189 0.768281128 0.770654390 0.779592995 0.780923651 0.795140131 0.801933622 0.808692811 0.811488077 0.825000751 0.826574669 0.836425719 0.860762975 0.871061197 0.879550468 0.896725358 0.900695849 0.901671104 0.905909939 0.911443815 0.914267371 0.919981253 0.939849704 0.944358242 0.957589008 0.964828073 0.992397705 1.030201516 1.074166769 1.078504126 1.296493475</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="-4.08357685" y3="-1.5570793" z3="0.88373898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.00230165" y3="-1.55512335" z3="0.66726512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60746333" y3="-1.16621004" z3="-0.00448257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.39414043" y3="-2.60967516" z3="1.02490244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.39941877" y3="-0.72485506" z3="2.12059847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.49149523" y3="-0.72133222" z3="2.29013592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.11463283" y3="0.32881989" z3="1.9425715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.70215686" y3="-1.23892928" z3="3.37957918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60564396" y3="-1.23216502" z3="3.22926713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98351104" y3="-2.28878353" z3="3.56083609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0508453" y3="-0.42043953" z3="4.62523008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15881295" y3="-0.37605967" z3="4.71391119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.70139512" y3="0.61841557" z3="4.53043582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54124976" y3="-1.02579657" z3="5.91029947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22786477" y3="-0.76893551" z3="8.07590771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60436729" y3="-1.73578104" z3="8.45272614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24213297" y3="-0.07282256" z3="8.93432467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77634251" y3="-0.93376143" z3="7.61094166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39929727" y3="0.0368301" z3="7.24393698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74844382" y3="-1.62794442" z3="6.74982086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.12248804" y3="-1.47032454" z3="8.72693927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29474564" y3="-2.43460899" z3="9.07560234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.07621807" y3="-0.7845759" z3="9.59562658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.58799398" y3="-1.67653885" z3="8.33191077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.63705161" y3="-2.34790962" z3="7.45257467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10068309" y3="-2.20918543" z3="9.15203439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.34851864" y3="-0.38517661" z3="8.03240293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.41238557" y3="-0.58779621" z3="7.81827882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.93513224" y3="0.14696931" z3="7.1552614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.3048633" y3="0.30704501" z3="8.89337055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68680025" y3="-2.30474287" z3="6.0458769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26356705" y3="-2.41894549" z3="7.00907122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15038316" y3="-0.24607697" z3="6.99843324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09991746" y3="0.83078046" z3="6.80481373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.64134555" y3="2.31755978" z3="7.91820692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39327498" y3="1.96697195" z3="6.90596105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.49770434" y3="3.40981338" z3="7.93399263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.71181655" y3="2.12169324" z3="8.08709924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.7809722" y3="1.63736063" z3="8.98207459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.71269517" y3="1.8194568" z3="8.76701908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97385707" y3="2.11274786" z3="9.96245856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02822449" y3="0.13669684" z3="9.14369818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03920864" y3="-0.01956897" z3="9.57123285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3272815" y3="-0.30792179" z3="9.86957654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.03032542" y3="-0.72394614" z3="7.90023777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9497626" y3="-1.9852255" z3="8.04241999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66584377" y3="-0.333586" z3="7.07723082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 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 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-4.0836,-1.5571,.8837;-3.0023,-1.5551,.6673;-4.6075,-1.1662,-.0045;-4.3941,-2.6097,1.0249;-4.3994,-.7249,2.1206;-5.4915,-.7213,2.2901;-4.1146,.3288,1.9426;-3.7022,-1.2389,3.3796;-2.6056,-1.2322,3.2293;-3.9835,-2.2888,3.5608;-4.0508,-.4204,4.6252;-5.1588,-.3761,4.7139;-3.7014,.6184,4.5304;-3.5412,-1.0258,5.9103;-2.2279,-.7689,8.0759;-2.6044,-1.7358,8.4527;-2.2421,-.0728,8.9343;-.7763,-.9338,7.6109;-.3993,.0368,7.2439;-.7484,-1.6279,6.7498;.1225,-1.4703,8.7269;-.2947,-2.4346,9.0756;.0762,-.7846,9.5956;1.588,-1.6765,8.3319;1.6371,-2.3479,7.4526;2.1007,-2.2092,9.152;2.3485,-.3852,8.0324;3.4124,-.5878,7.8183;1.9351,.147,7.1553;2.3049,.307,8.8934;-3.6868,-2.3047,6.0459;-4.2636,-2.4189,7.0091;-3.1504,-.2461,6.9984;-3.0999,.8308,6.8048;-5.6413,2.3176,7.9182;-5.3933,1.967,6.906;-5.4977,3.4098,7.934;-6.7118,2.1217,8.0871;-4.781,1.6374,8.9821;-3.7127,1.8195,8.767;-4.9739,2.1127,9.9625;-5.0282,.1367,9.1437;-6.0392,-.0196,9.5712;-4.3273,-.3079,9.8696;-5.0303,-.7239,7.9002;-4.9498,-1.9852,8.0424;-5.6658,-.3336,7.0772;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263600713800</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006104971200 0.001413695343 0.034268617654 0.008420293517</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113159468 -0.004636926 0.000164834 0.000576170 0.001404821 0.001613555 0.002151700 0.002881904 0.004045748 0.004861215 0.005191874 0.006891235 0.007406296 0.008638936 0.008795466 0.009308538 0.010394308 0.010662748 0.012466181 0.012808440 0.015480624 0.017785069 0.021061034 0.022220200 0.023510968 0.027470240 0.027890276 0.029707842 0.033148168 0.036088301 0.040931843 0.041423351 0.043592003 0.045653273 0.047824786 0.049700016 0.051444438 0.053189508 0.054437488 0.054688831 0.056422985 0.058277621 0.060482126 0.061795745 0.065139878 0.067148157 0.070526997 0.071564141 0.073100887 0.075932491 0.076986312 0.080223814 0.082379625 0.083270878 0.085534829 0.088658181 0.090360618 0.093792857 0.104075512 0.106256549 0.107243760 0.109506216 0.113105043 0.113781045 0.114448518 0.118801635 0.119482273 0.126418463 0.129002164 0.133708951 0.137631480 0.140234564 0.144447780 0.147551945 0.158398502 0.164695593 0.166181111 0.175971798 0.179471606 0.190704447 0.195753371 0.200268190 0.204241482 0.214913156 0.217331002 0.225220092 0.235172453 0.241790964 0.262239480 0.267513155 0.279002241 0.299173592 0.310260843 0.331116841 0.358917372 0.399795077 0.407442102 0.458443994 0.524305054 0.536512980 0.579474500 0.633479690 0.650039426 0.671618086 0.700692444 0.768431373 0.770722148 0.780584544 0.781060787 0.795946749 0.801938055 0.808924202 0.811511200 0.825004249 0.826950097 0.837052713 0.860765175 0.871317077 0.879666013 0.896830081 0.900866224 0.901680474 0.906111793 0.911671494 0.914433480 0.919984912 0.940694527 0.944452878 0.957667514 0.964911781 0.994786257 1.030336570 1.074539738 1.080084944 1.296522281</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="-4.09021732" y3="-1.57162587" z3="0.87663837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.00551475" y3="-1.57316096" z3="0.64620087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61895428" y3="-1.19037638" z3="-0.0135212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.39963" y3="-2.61877878" z3="1.02569599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.394611" y3="-0.72916865" z3="2.11660373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.4902437" y3="-0.71745971" z3="2.29151141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.10445531" y3="0.32256479" z3="1.93172248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69818016" y3="-1.24031243" z3="3.37639315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60494901" y3="-1.236451" z3="3.22488466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98766141" y3="-2.29146731" z3="3.56407882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04687747" y3="-0.418287" z3="4.61766815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14859935" y3="-0.3699075" z3="4.70437227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.68375877" y3="0.6225278" z3="4.51565264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54321931" y3="-1.02370607" z3="5.90394576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22975927" y3="-0.77284773" z3="8.0704579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60599003" y3="-1.74101904" z3="8.44258091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24738436" y3="-0.07959727" z3="8.93097162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7772662" y3="-0.93504894" z3="7.6090163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40033526" y3="0.03940804" z3="7.24583206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74692021" y3="-1.62747649" z3="6.7477501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.12096901" y3="-1.46962312" z3="8.72597671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.2925079" y3="-2.43271656" z3="9.0742239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.06876868" y3="-0.78462771" z3="9.59561837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5882964" y3="-1.67000225" z3="8.33442203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.64091308" y3="-2.33901756" z3="7.45545565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10072658" y3="-2.20458673" z3="9.15477216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.34181295" y3="-0.37496436" z3="8.0391845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.40090125" y3="-0.57906602" z3="7.82038111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.92220638" y3="0.15839096" z3="7.17136848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29978925" y3="0.31263404" z3="8.90394501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69253686" y3="-2.30233805" z3="6.03948553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27022902" y3="-2.41354963" z3="6.99932496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.14972412" y3="-0.24683974" z3="6.99301164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09595497" y3="0.83008595" z3="6.79912811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.6364519" y3="2.32522434" z3="7.94055896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38602255" y3="1.9873602" z3="6.91525107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.48315814" y3="3.41901016" z3="7.96826124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.71311425" y3="2.13047772" z3="8.10595269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.77501996" y3="1.631858" z3="8.99497289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.7105004" y3="1.80644606" z3="8.77082308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95348422" y3="2.10422625" z3="9.97376331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02820761" y3="0.13204173" z3="9.14659295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03909764" y3="-0.02157294" z3="9.57386792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32835731" y3="-0.32021905" z3="9.86755636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.03489881" y3="-0.72191999" z3="7.89607285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.96077047" y3="-1.98230026" z3="8.03371446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66730428" y3="-0.32288361" z3="7.07320989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 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 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-4.0902,-1.5716,.8766;-3.0055,-1.5732,.6462;-4.619,-1.1904,-.0135;-4.3996,-2.6188,1.0257;-4.3946,-.7292,2.1166;-5.4902,-.7175,2.2915;-4.1045,.3226,1.9317;-3.6982,-1.2403,3.3764;-2.6049,-1.2365,3.2249;-3.9877,-2.2915,3.5641;-4.0469,-.4183,4.6177;-5.1486,-.3699,4.7044;-3.6838,.6225,4.5157;-3.5432,-1.0237,5.9039;-2.2298,-.7728,8.0705;-2.606,-1.741,8.4426;-2.2474,-.0796,8.931;-.7773,-.935,7.609;-.4003,.0394,7.2458;-.7469,-1.6275,6.7478;.121,-1.4696,8.726;-.2925,-2.4327,9.0742;.0688,-.7846,9.5956;1.5883,-1.67,8.3344;1.6409,-2.339,7.4555;2.1007,-2.2046,9.1548;2.3418,-.375,8.0392;3.4009,-.5791,7.8204;1.9222,.1584,7.1714;2.2998,.3126,8.9039;-3.6925,-2.3023,6.0395;-4.2702,-2.4135,6.9993;-3.1497,-.2468,6.993;-3.096,.8301,6.7991;-5.6365,2.3252,7.9406;-5.386,1.9874,6.9153;-5.4832,3.419,7.9683;-6.7131,2.1305,8.106;-4.775,1.6319,8.995;-3.7105,1.8064,8.7708;-4.9535,2.1042,9.9738;-5.0282,.132,9.1466;-6.0391,-.0216,9.5739;-4.3284,-.3202,9.8676;-5.0349,-.7219,7.8961;-4.9608,-1.9823,8.0337;-5.6673,-.3229,7.0732;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263534162507</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008939189616 0.001740577134 0.026603900232 0.008422352588</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113313220 -0.006323653 0.000110279 0.000583693 0.001401898 0.001604992 0.002171998 0.002917298 0.004106422 0.004860506 0.005190997 0.006923069 0.007453314 0.008638217 0.008822790 0.009818067 0.010580736 0.010673263 0.012594768 0.013279309 0.015542544 0.017948459 0.021060912 0.022292488 0.023513462 0.027520626 0.027913495 0.030220182 0.033163047 0.036486476 0.041026485 0.041426242 0.043601879 0.045690977 0.047826371 0.050122594 0.051501050 0.053252550 0.054475596 0.054687027 0.056416005 0.058325678 0.060478569 0.061964299 0.065142309 0.067388436 0.070559194 0.071582024 0.073486270 0.076138727 0.077036994 0.080222367 0.082380578 0.083267722 0.085945822 0.088693115 0.090530513 0.094387188 0.104351410 0.107048914 0.107640529 0.109712133 0.113540812 0.114404746 0.115037252 0.118963474 0.119508124 0.126448939 0.129273461 0.133747801 0.137755789 0.140283065 0.144719701 0.147546017 0.158955529 0.164974945 0.166480639 0.176483155 0.179559075 0.191122745 0.195765096 0.200384528 0.204489853 0.214956625 0.217539294 0.225903733 0.235469499 0.241812171 0.262243133 0.267986073 0.279049221 0.299348514 0.310450385 0.331136994 0.358991041 0.400449221 0.407584928 0.458611410 0.525862725 0.537708892 0.579547190 0.634352016 0.650395645 0.671782418 0.700760205 0.768494306 0.770842814 0.780876594 0.781782854 0.796443662 0.802071260 0.808921266 0.811716853 0.825005490 0.827460706 0.837343831 0.860766796 0.872137701 0.880726287 0.896828626 0.901202271 0.902193432 0.906111353 0.911867347 0.914456703 0.919992272 0.941391999 0.945112258 0.958044203 0.964985440 0.999136628 1.031096456 1.074536486 1.081736411 1.296562182</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="-4.08742575" y3="-1.58359696" z3="0.87483323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.01180582" y3="-1.5865881" z3="0.65272225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61584143" y3="-1.20075807" z3="-0.01552795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.40382765" y3="-2.63328207" z3="1.03116825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.39482787" y3="-0.73681975" z3="2.10529688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.4837158" y3="-0.72362118" z3="2.27648849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0998097" y3="0.31376539" z3="1.91751065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69986392" y3="-1.24743226" z3="3.36762728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60102096" y3="-1.25044289" z3="3.21356043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98460801" y3="-2.29147078" z3="3.55497275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.03949741" y3="-0.41660874" z3="4.60992022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14848401" y3="-0.35765681" z3="4.69949159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.67659544" y3="0.61754763" z3="4.50990423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54204011" y3="-1.0226546" z3="5.89835728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23435842" y3="-0.78018543" z3="8.06937202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60951445" y3="-1.75004485" z3="8.43664634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25190818" y3="-0.09147075" z3="8.93278436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78193515" y3="-0.93730985" z3="7.60844016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40862568" y3="0.03760313" z3="7.24576621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7466641" y3="-1.62939189" z3="6.74541963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.11662118" y3="-1.46955516" z3="8.72411121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29344876" y3="-2.43885508" z3="9.06782768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.06088935" y3="-0.78631893" z3="9.59453847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.58317042" y3="-1.66332977" z3="8.33256913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.64116225" y3="-2.32995469" z3="7.45121167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09711091" y3="-2.1972827" z3="9.15178221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.33488055" y3="-0.36424857" z3="8.04388648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.40526788" y3="-0.55734199" z3="7.83345064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.91983008" y3="0.17174913" z3="7.17060558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28920283" y3="0.32007777" z3="8.90999774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69604322" y3="-2.30111723" z3="6.03227222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.28008364" y3="-2.40969315" z3="6.99125439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15252959" y3="-0.24731366" z3="6.99276057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09456193" y3="0.8337465" z3="6.80539559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.62654293" y3="2.33685771" z3="7.95804825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38734444" y3="2.00271795" z3="6.93409291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.47002045" y3="3.42931274" z3="7.99486514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.70136358" y3="2.14502717" z3="8.12989057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.76461415" y3="1.62986336" z3="9.00337637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.69615399" y3="1.80428836" z3="8.78010089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.94168302" y3="2.0920372" z3="9.99410522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02688506" y3="0.12934559" z3="9.14523565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03935112" y3="-0.02184596" z3="9.57209163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32960069" y3="-0.33092884" z3="9.86466426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.03890501" y3="-0.71783345" z3="7.89022614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.97536961" y3="-1.98068132" z3="8.022433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66874844" y3="-0.30896687" z3="7.06980392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 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 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-4.0874,-1.5836,.8748;-3.0118,-1.5866,.6527;-4.6158,-1.2008,-.0155;-4.4038,-2.6333,1.0312;-4.3948,-.7368,2.1053;-5.4837,-.7236,2.2765;-4.0998,.3138,1.9175;-3.6999,-1.2474,3.3676;-2.601,-1.2504,3.2136;-3.9846,-2.2915,3.555;-4.0395,-.4166,4.6099;-5.1485,-.3577,4.6995;-3.6766,.6175,4.5099;-3.542,-1.0227,5.8984;-2.2344,-.7802,8.0694;-2.6095,-1.75,8.4366;-2.2519,-.0915,8.9328;-.7819,-.9373,7.6084;-.4086,.0376,7.2458;-.7467,-1.6294,6.7454;.1166,-1.4696,8.7241;-.2934,-2.4389,9.0678;.0609,-.7863,9.5945;1.5832,-1.6633,8.3326;1.6412,-2.33,7.4512;2.0971,-2.1973,9.1518;2.3349,-.3642,8.0439;3.4053,-.5573,7.8335;1.9198,.1717,7.1706;2.2892,.3201,8.91;-3.696,-2.3011,6.0323;-4.2801,-2.4097,6.9913;-3.1525,-.2473,6.9928;-3.0946,.8337,6.8054;-5.6265,2.3369,7.958;-5.3873,2.0027,6.9341;-5.47,3.4293,7.9949;-6.7014,2.145,8.1299;-4.7646,1.6299,9.0034;-3.6962,1.8043,8.7801;-4.9417,2.092,9.9941;-5.0269,.1293,9.1452;-6.0394,-.0218,9.5721;-4.3296,-.3309,9.8647;-5.0389,-.7178,7.8902;-4.9754,-1.9807,8.0224;-5.6687,-.309,7.0698;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263478766484</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010026825331 0.002053912775 0.031780366625 0.008421871985</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113340089 -0.007685305 0.000100503 0.000591680 0.001404955 0.001628703 0.002179452 0.002913750 0.004110101 0.004859917 0.005202236 0.007092520 0.007452560 0.008654551 0.008821642 0.009803452 0.010548264 0.010879905 0.012670334 0.013300981 0.015554172 0.018015513 0.021071747 0.022319436 0.023524588 0.027513506 0.027925010 0.031028017 0.033168769 0.036605323 0.041111483 0.041428098 0.043654098 0.045714461 0.047860426 0.050289925 0.051517598 0.053251941 0.054512742 0.054757177 0.056431181 0.058352983 0.060474169 0.062103490 0.065155539 0.067405491 0.070552363 0.071583345 0.073867473 0.076193826 0.077072919 0.080221497 0.082379757 0.083332140 0.086378681 0.088698488 0.090591889 0.094824122 0.104435905 0.107257560 0.109032477 0.110672672 0.113627366 0.114425606 0.117230831 0.119280642 0.119934158 0.126528812 0.129857401 0.133916977 0.137885576 0.140333545 0.145083048 0.147547834 0.159443012 0.164972674 0.167328509 0.177649589 0.180626276 0.191796255 0.195828314 0.200694410 0.204604184 0.214951483 0.217520687 0.226802933 0.236276447 0.241905488 0.262260198 0.269044671 0.279072808 0.299480563 0.310499002 0.331221287 0.359666214 0.400757846 0.407599416 0.459018252 0.526445954 0.537763876 0.579667492 0.634668296 0.651323494 0.672054224 0.700788274 0.768559671 0.770839175 0.781005732 0.782125142 0.796566795 0.802532187 0.808939089 0.812327795 0.825034365 0.827565066 0.837550823 0.860804904 0.873077826 0.882699834 0.896828566 0.901275672 0.905151605 0.906842905 0.912091061 0.914525095 0.920175997 0.941432824 0.947220086 0.958931263 0.965394624 1.004616289 1.032728958 1.074619158 1.084381179 1.296566215</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="-4.08703379" y3="-1.5948444" z3="0.87256473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.99786199" y3="-1.61118019" z3="0.64820032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61038911" y3="-1.20811798" z3="-0.01775447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.40229139" y3="-2.64022964" z3="1.02398593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.38662328" y3="-0.74214933" z3="2.1016657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.48436427" y3="-0.72079017" z3="2.27603156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0904946" y3="0.30541736" z3="1.90927096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69359948" y3="-1.24650586" z3="3.36641209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60180273" y3="-1.24957048" z3="3.21775114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99341686" y3="-2.2984702" z3="3.56046952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0400063" y3="-0.41783108" z3="4.60235494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14199298" y3="-0.35732128" z3="4.68236873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.66835625" y3="0.61849722" z3="4.50241794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.547953" y3="-1.0250451" z3="5.89356935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.240941" y3="-0.78804345" z3="8.06329948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.61663013" y3="-1.7603597" z3="8.42491702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26048011" y3="-0.10487092" z3="8.93189097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78681956" y3="-0.94051952" z3="7.60358789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41650219" y3="0.03656862" z3="7.24275216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74953731" y3="-1.63145077" z3="6.7413124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.11285629" y3="-1.47051919" z3="8.72052869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29222619" y3="-2.43869362" z3="9.0645997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.0518095" y3="-0.78826775" z3="9.59211166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5845996" y3="-1.65444278" z3="8.33218176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.64529849" y3="-2.31859013" z3="7.44890492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0981696" y3="-2.18799326" z3="9.15243249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.33176301" y3="-0.35123767" z3="8.04662971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.39548676" y3="-0.54331983" z3="7.83352215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.91303814" y3="0.18012685" z3="7.17675948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27809516" y3="0.33206081" z3="8.9147492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.7055614" y3="-2.30332094" z3="6.02729645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.29010424" y3="-2.4116217" z3="6.98341114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15819286" y3="-0.25139218" z3="6.98773771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09678303" y3="0.82555612" z3="6.79835195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.61785992" y3="2.34688177" z3="7.98012931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39089734" y3="2.01370436" z3="6.95422608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.45336634" y3="3.43555196" z3="8.01524856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.69076851" y3="2.16609667" z3="8.16167094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.75358935" y3="1.6287426" z3="9.01534319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.68635476" y3="1.79877842" z3="8.78773665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.92287881" y3="2.08574568" z3="10.00654605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02478946" y3="0.12879701" z3="9.14562549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03848831" y3="-0.01968474" z3="9.57129704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.330751" y3="-0.34109599" z3="9.86233469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.04267763" y3="-0.71222987" z3="7.8862505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.98493432" y3="-1.97564429" z3="8.01341578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.6712808" y3="-0.29783416" z3="7.06924219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.087,-1.5948,.8726;-2.9979,-1.6112,.6482;-4.6104,-1.2081,-.0178;-4.4023,-2.6402,1.024;-4.3866,-.7421,2.1017;-5.4844,-.7208,2.276;-4.0905,.3054,1.9093;-3.6936,-1.2465,3.3664;-2.6018,-1.2496,3.2178;-3.9934,-2.2985,3.5605;-4.04,-.4178,4.6024;-5.142,-.3573,4.6824;-3.6684,.6185,4.5024;-3.548,-1.025,5.8936;-2.2409,-.788,8.0633;-2.6166,-1.7604,8.4249;-2.2605,-.1049,8.9319;-.7868,-.9405,7.6036;-.4165,.0366,7.2428;-.7495,-1.6315,6.7413;.1129,-1.4705,8.7205;-.2922,-2.4387,9.0646;.0518,-.7883,9.5921;1.5846,-1.6544,8.3322;1.6453,-2.3186,7.4489;2.0982,-2.188,9.1524;2.3318,-.3512,8.0466;3.3955,-.5433,7.8335;1.913,.1801,7.1768;2.2781,.3321,8.9147;-3.7056,-2.3033,6.0273;-4.2901,-2.4116,6.9834;-3.1582,-.2514,6.9877;-3.0968,.8256,6.7984;-5.6179,2.3469,7.9801;-5.3909,2.0137,6.9542;-5.4534,3.4356,8.0152;-6.6908,2.1661,8.1617;-4.7536,1.6287,9.0153;-3.6864,1.7988,8.7877;-4.9229,2.0857,10.0065;-5.0248,.1288,9.1456;-6.0385,-.0197,9.5713;-4.3308,-.3411,9.8623;-5.0427,-.7122,7.8863;-4.9849,-1.9756,8.0134;-5.6713,-.2978,7.0692;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263436979152</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.013390205990 0.002275684105 0.031228182307 0.008421844478</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113346285 -0.009173095 0.000056576 0.000590575 0.001400836 0.001628184 0.002192578 0.002961962 0.004162582 0.004908904 0.005202888 0.007092671 0.007488212 0.008676447 0.008834737 0.010182387 0.010597990 0.010945672 0.012755306 0.013389438 0.015916804 0.018546084 0.021166781 0.022322923 0.023589144 0.027570901 0.027926768 0.031056837 0.033269484 0.036638867 0.041108491 0.041426848 0.043675003 0.045710004 0.048096482 0.050305441 0.051526677 0.053257246 0.054510444 0.054757877 0.056509640 0.058366926 0.060639758 0.062080633 0.065171309 0.067413303 0.070604136 0.071638593 0.073878273 0.076209056 0.077105055 0.080242362 0.082400228 0.083366822 0.086896669 0.088738751 0.090769568 0.094916988 0.104443012 0.107389493 0.109139543 0.111999681 0.113626957 0.114437837 0.118710175 0.119494985 0.120879479 0.126626464 0.131138265 0.134359973 0.138161037 0.140334707 0.145309155 0.147581711 0.159685007 0.165062680 0.167805365 0.178058990 0.183351961 0.192511529 0.196080172 0.201907714 0.204608963 0.215014306 0.217781095 0.227230391 0.236410805 0.241892506 0.262265098 0.271120627 0.279440473 0.299510154 0.310568706 0.331286549 0.360906001 0.400981865 0.407628829 0.459398978 0.526474478 0.538290389 0.579715082 0.634659551 0.652565891 0.672457040 0.700788343 0.768573452 0.771005133 0.781471596 0.782156842 0.796591607 0.802593566 0.808948277 0.812631188 0.825395136 0.827719737 0.837582532 0.860957100 0.873665341 0.884378936 0.897093682 0.901305801 0.905578021 0.909134790 0.912807560 0.914877671 0.921195242 0.941486555 0.950147527 0.960504822 0.965970019 1.013528719 1.033896975 1.074703144 1.087718615 1.296589070</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="-4.07567942" y3="-1.60297132" z3="0.86905567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.00089504" y3="-1.60920326" z3="0.64804758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5996199" y3="-1.22647292" z3="-0.02558597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.395679" y3="-2.65035186" z3="1.03095301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.3830674" y3="-0.7460292" z3="2.0966828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.47141831" y3="-0.72655312" z3="2.26193894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08183396" y3="0.30231799" z3="1.90067904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69673133" y3="-1.25402269" z3="3.36370593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59656923" y3="-1.26060388" z3="3.21510155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98122246" y3="-2.29411603" z3="3.55197967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04073942" y3="-0.41897049" z3="4.59983808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14756139" y3="-0.35270386" z3="4.67708883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.66694354" y3="0.61460639" z3="4.4997513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.55506497" y3="-1.02878806" z3="5.89127062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2456927" y3="-0.7949514" z3="8.05788024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.62074436" y3="-1.77006097" z3="8.41337505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2686578" y3="-0.11523342" z3="8.92849908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78999098" y3="-0.94216905" z3="7.60041156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42237475" y3="0.03585048" z3="7.2397652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75000547" y3="-1.63235979" z3="6.73676529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.11102336" y3="-1.46959937" z3="8.71978479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29185544" y3="-2.44275218" z3="9.06092385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.04694023" y3="-0.78899595" z3="9.59100344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.58171984" y3="-1.64787964" z3="8.33243704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.64822239" y3="-2.31220852" z3="7.45069353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09997668" y3="-2.17716829" z3="9.15056277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.31955048" y3="-0.34206132" z3="8.04710258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.38471811" y3="-0.5297732" z3="7.83147801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.89772402" y3="0.19468157" z3="7.17816035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26788157" y3="0.33928694" z3="8.9161557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71834499" y3="-2.30567734" z3="6.0256281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30557498" y3="-2.41027624" z3="6.98103416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16221423" y3="-0.2569508" z3="6.98374075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09734018" y3="0.81992376" z3="6.79251971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.61090935" y3="2.35578482" z3="8.00047143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38923587" y3="2.03186559" z3="6.96574492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.43387385" y3="3.44605998" z3="8.04647674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.68687267" y3="2.18114984" z3="8.18535244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.74369772" y3="1.62422726" z3="9.02396813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.68072136" y3="1.78255749" z3="8.78456025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.89492337" y3="2.08035137" z3="10.01428813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02322188" y3="0.12795665" z3="9.15006084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03563244" y3="-0.01435479" z3="9.57746173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33031721" y3="-0.34893943" z3="9.8616929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.04774161" y3="-0.7074768" z3="7.88690996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.99789726" y3="-1.97185489" z3="8.00904093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.67437486" y3="-0.28575278" z3="7.0708952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.0757,-1.603,.8691;-3.0009,-1.6092,.648;-4.5996,-1.2265,-.0256;-4.3957,-2.6504,1.031;-4.3831,-.746,2.0967;-5.4714,-.7266,2.2619;-4.0818,.3023,1.9007;-3.6967,-1.254,3.3637;-2.5966,-1.2606,3.2151;-3.9812,-2.2941,3.552;-4.0407,-.419,4.5998;-5.1476,-.3527,4.6771;-3.6669,.6146,4.4998;-3.5551,-1.0288,5.8913;-2.2457,-.795,8.0579;-2.6207,-1.7701,8.4134;-2.2687,-.1152,8.9285;-.79,-.9422,7.6004;-.4224,.0359,7.2398;-.75,-1.6324,6.7368;.111,-1.4696,8.7198;-.2919,-2.4428,9.0609;.0469,-.789,9.591;1.5817,-1.6479,8.3324;1.6482,-2.3122,7.4507;2.1,-2.1772,9.1506;2.3196,-.3421,8.0471;3.3847,-.5298,7.8315;1.8977,.1947,7.1782;2.2679,.3393,8.9162;-3.7183,-2.3057,6.0256;-4.3056,-2.4103,6.981;-3.1622,-.257,6.9837;-3.0973,.8199,6.7925;-5.6109,2.3558,8.0005;-5.3892,2.0319,6.9657;-5.4339,3.4461,8.0465;-6.6869,2.1811,8.1854;-4.7437,1.6242,9.024;-3.6807,1.7826,8.7846;-4.8949,2.0804,10.0143;-5.0232,.128,9.1501;-6.0356,-.0144,9.5775;-4.3303,-.3489,9.8617;-5.0477,-.7075,7.8869;-4.9979,-1.9719,8.009;-5.6744,-.2858,7.0709;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263404609284</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011727856361 0.002403507926 0.023767516228 0.008421361937</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113339930 -0.009338336 0.000113461 0.000590334 0.001415380 0.001719211 0.002216974 0.002990204 0.004196698 0.004960364 0.005274488 0.007134603 0.007519849 0.008674363 0.008834518 0.010167745 0.010751994 0.010959503 0.012797367 0.013547585 0.016164634 0.018540645 0.021342613 0.022324539 0.024101363 0.027688246 0.027934905 0.031124749 0.033397654 0.036650125 0.041157956 0.041471477 0.043706855 0.045713423 0.048300410 0.050356814 0.051563607 0.053272296 0.054528833 0.054953770 0.056528275 0.058517433 0.060736692 0.062104333 0.065286468 0.067413538 0.070638981 0.071669046 0.073880745 0.076302846 0.077214286 0.080340064 0.082446648 0.083375816 0.087256439 0.088847903 0.091044997 0.094968535 0.104610230 0.107752528 0.109155377 0.112694694 0.113631789 0.114439569 0.119060121 0.119662421 0.121397000 0.126725523 0.132116007 0.134945088 0.138691694 0.140335756 0.145402239 0.147566764 0.159772750 0.165335536 0.167902728 0.178040001 0.186458709 0.192594990 0.196683591 0.203752767 0.205720761 0.215602048 0.218804533 0.227410082 0.236446025 0.242153550 0.262260918 0.273391330 0.280624457 0.299510778 0.310598409 0.331554020 0.361601956 0.403126479 0.407625617 0.459694629 0.526630362 0.540461608 0.579713071 0.635005819 0.653348284 0.672804381 0.701527865 0.768600051 0.771305808 0.781838146 0.782209733 0.796707475 0.802906473 0.809087900 0.812744324 0.825770563 0.828805582 0.837586070 0.861367377 0.874325044 0.885406039 0.898388817 0.901580691 0.905771359 0.910604006 0.913250493 0.916165798 0.923171229 0.941551996 0.950647869 0.962510971 0.967684517 1.021591292 1.035836707 1.074704251 1.090553484 1.296590799</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="-4.06455678" y3="-1.60809474" z3="0.86591636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.97822309" y3="-1.61866534" z3="0.64113696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.58709424" y3="-1.23607808" z3="-0.03203903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.38046996" y3="-2.65302318" z3="1.02821447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.37105853" y3="-0.75229311" z3="2.08869931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.46898538" y3="-0.72783688" z3="2.25495704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07200675" y3="0.29354967" z3="1.89766182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68837384" y3="-1.25575672" z3="3.35922462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59428152" y3="-1.26125825" z3="3.21898204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99092753" y3="-2.3074835" z3="3.5557238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04200974" y3="-0.42194611" z3="4.59413243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14812019" y3="-0.35839111" z3="4.67138265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.67036739" y3="0.60984135" z3="4.49634459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56229129" y3="-1.02967444" z3="5.88777564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25041252" y3="-0.8042639" z3="8.05703901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.62293913" y3="-1.78075298" z3="8.40837919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27404999" y3="-0.12805394" z3="8.9296726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79541978" y3="-0.94595744" z3="7.59888316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.43230161" y3="0.03436716" z3="7.23856811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75144517" y3="-1.63521853" z3="6.73355529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10819396" y3="-1.4693724" z3="8.71510402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28817998" y3="-2.44255488" z3="9.05788758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.0417145" y3="-0.78897063" z3="9.58737701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57785043" y3="-1.64153092" z3="8.32644596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.64506992" y3="-2.30498721" z3="7.44411434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09759806" y3="-2.17265882" z3="9.14665802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.30988943" y3="-0.33072886" z3="8.04126737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.38087135" y3="-0.50874243" z3="7.8285719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.88553446" y3="0.19897425" z3="7.1716583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25257458" y3="0.35109766" z3="8.90805584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73298184" y3="-2.3062781" z3="6.02349846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.32260765" y3="-2.40948165" z3="6.97625777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16519517" y3="-0.26113108" z3="6.98218943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09601453" y3="0.81976148" z3="6.79668222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.59977884" y3="2.36740176" z3="8.01567026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39182021" y3="2.04470159" z3="6.98169302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.41759783" y3="3.45490939" z3="8.06605754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.67428098" y3="2.19759356" z3="8.20911996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.73156501" y3="1.62380341" z3="9.02975163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.66364852" y3="1.78044303" z3="8.78955679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.88107308" y3="2.06891277" z3="10.03489631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02311026" y3="0.12755751" z3="9.15172123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03563678" y3="-0.00765464" z3="9.5817542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33287453" y3="-0.35625684" z3="9.86238478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.05756041" y3="-0.70460057" z3="7.8896498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.01677459" y3="-1.96816697" z3="8.00890843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.68074613" y3="-0.27571308" z3="7.07420961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.0646,-1.6081,.8659;-2.9782,-1.6187,.6411;-4.5871,-1.2361,-.032;-4.3805,-2.653,1.0282;-4.3711,-.7523,2.0887;-5.469,-.7278,2.255;-4.072,.2935,1.8977;-3.6884,-1.2558,3.3592;-2.5943,-1.2613,3.219;-3.9909,-2.3075,3.5557;-4.042,-.4219,4.5941;-5.1481,-.3584,4.6714;-3.6704,.6098,4.4963;-3.5623,-1.0297,5.8878;-2.2504,-.8043,8.057;-2.6229,-1.7808,8.4084;-2.274,-.1281,8.9297;-.7954,-.946,7.5989;-.4323,.0344,7.2386;-.7514,-1.6352,6.7336;.1082,-1.4694,8.7151;-.2882,-2.4426,9.0579;.0417,-.789,9.5874;1.5779,-1.6415,8.3264;1.6451,-2.305,7.4441;2.0976,-2.1727,9.1467;2.3099,-.3307,8.0413;3.3809,-.5087,7.8286;1.8855,.199,7.1717;2.2526,.3511,8.9081;-3.733,-2.3063,6.0235;-4.3226,-2.4095,6.9763;-3.1652,-.2611,6.9822;-3.096,.8198,6.7967;-5.5998,2.3674,8.0157;-5.3918,2.0447,6.9817;-5.4176,3.4549,8.0661;-6.6743,2.1976,8.2091;-4.7316,1.6238,9.0298;-3.6636,1.7804,8.7896;-4.8811,2.0689,10.0349;-5.0231,.1276,9.1517;-6.0356,-.0077,9.5818;-4.3329,-.3563,9.8624;-5.0576,-.7046,7.8896;-5.0168,-1.9682,8.0089;-5.6807,-.2757,7.0742;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263418837633</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008904170640 0.002179139767 0.021596584892 0.008421769906</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113424147 -0.008264596 0.000142520 0.000662447 0.001437316 0.001707263 0.002216437 0.002996541 0.004195966 0.004959272 0.005388752 0.007153338 0.007564036 0.008679694 0.008834277 0.010188525 0.010737698 0.011293492 0.012832263 0.013531519 0.016192682 0.018855972 0.021413869 0.022338561 0.024217249 0.027688690 0.027939483 0.031430616 0.033431585 0.036648516 0.041308661 0.041501492 0.044059999 0.045715525 0.048291354 0.050566192 0.051664334 0.053275580 0.054530528 0.055547425 0.056527991 0.058829187 0.060754982 0.062102925 0.065475294 0.067450253 0.070659777 0.071707901 0.073880683 0.076294124 0.077291888 0.080447236 0.082452659 0.083462792 0.087299742 0.088873013 0.091332969 0.095141410 0.104792764 0.108061392 0.109302629 0.113221556 0.113817596 0.114441871 0.119155179 0.119712288 0.121485452 0.126850373 0.132458018 0.134869871 0.138832965 0.140334336 0.145399496 0.147596540 0.159776071 0.165317845 0.167898819 0.178038402 0.187850635 0.192597389 0.197018204 0.203907056 0.207452112 0.216429778 0.221432201 0.227470735 0.237926401 0.242933626 0.262259247 0.274661639 0.282522564 0.299523601 0.310694679 0.332650786 0.361933394 0.404714387 0.407802278 0.459757464 0.526870907 0.541872584 0.579869928 0.635677351 0.653872242 0.673166894 0.703141949 0.769137111 0.771378764 0.781841632 0.782257988 0.796734344 0.803868921 0.809309831 0.814009595 0.826125284 0.830128916 0.837771978 0.861628127 0.874804781 0.885620706 0.900572935 0.902475845 0.905767750 0.910728579 0.914065449 0.917488545 0.926058707 0.941580412 0.950722358 0.964946804 0.970771859 1.025081211 1.036983584 1.074735246 1.092211652 1.296593686</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="-4.04727549" y3="-1.61549475" z3="0.86359757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.96511834" y3="-1.62528209" z3="0.65323288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.56554316" y3="-1.23318052" z3="-0.03333583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.36343021" y3="-2.66121359" z3="1.019617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.3650873" y3="-0.75400089" z3="2.08761223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.45764841" y3="-0.73353954" z3="2.24542577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.060191" y3="0.29450892" z3="1.89287547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69137623" y3="-1.25933363" z3="3.36301651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59165112" y3="-1.26283321" z3="3.22668951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97782563" y3="-2.30154357" z3="3.54736783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.05163051" y3="-0.42817909" z3="4.59496293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15498852" y3="-0.36800315" z3="4.66195478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.6746398" y3="0.60821741" z3="4.49740763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57276455" y3="-1.03653179" z3="5.88969462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25628725" y3="-0.81255813" z3="8.05418934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.62794122" y3="-1.79090557" z3="8.40240712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27976231" y3="-0.14064129" z3="8.93123103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80174171" y3="-0.95155357" z3="7.59442667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4423578" y3="0.0292" z3="7.233135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75872241" y3="-1.6414748" z3="6.73311894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.1042816" y3="-1.47212187" z3="8.71058999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28856968" y3="-2.44718604" z3="9.05353309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.03458697" y3="-0.79172772" z3="9.58327638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57806139" y3="-1.63552133" z3="8.32123379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.65127916" y3="-2.30024079" z3="7.43736067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10204754" y3="-2.15526178" z3="9.13963821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.30260261" y3="-0.32043409" z3="8.03269816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.36861582" y3="-0.49548995" z3="7.81585714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.87329748" y3="0.20577258" z3="7.1631379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24023832" y3="0.36240211" z3="8.90211858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.75105323" y3="-2.31269918" z3="6.02509435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33537146" y3="-2.40947553" z3="6.97656767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17133497" y3="-0.26631765" z3="6.98197667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09585169" y3="0.80868858" z3="6.78976041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.5898163" y3="2.37482058" z3="8.03207832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38805178" y3="2.05114561" z3="6.99613318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.39969849" y3="3.45883742" z3="8.07696355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.66468413" y3="2.21460593" z3="8.23071654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.72218867" y3="1.62586033" z3="9.04241141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.65653366" y3="1.77589646" z3="8.79548749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.86119207" y3="2.0747629" z3="10.0389486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02398957" y3="0.13056406" z3="9.15890742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04014474" y3="-0.00169738" z3="9.5865147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33769796" y3="-0.36141605" z3="9.86856112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.06412334" y3="-0.69964593" z3="7.89047921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02960145" y3="-1.96411706" z3="8.00840683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.68660876" y3="-0.26632407" z3="7.07827347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.0473,-1.6155,.8636;-2.9651,-1.6253,.6532;-4.5655,-1.2332,-.0333;-4.3634,-2.6612,1.0196;-4.3651,-.754,2.0876;-5.4576,-.7335,2.2454;-4.0602,.2945,1.8929;-3.6914,-1.2593,3.363;-2.5917,-1.2628,3.2267;-3.9778,-2.3015,3.5474;-4.0516,-.4282,4.595;-5.155,-.368,4.662;-3.6746,.6082,4.4974;-3.5728,-1.0365,5.8897;-2.2563,-.8126,8.0542;-2.6279,-1.7909,8.4024;-2.2798,-.1406,8.9312;-.8017,-.9516,7.5944;-.4424,.0292,7.2331;-.7587,-1.6415,6.7331;.1043,-1.4721,8.7106;-.2886,-2.4472,9.0535;.0346,-.7917,9.5833;1.5781,-1.6355,8.3212;1.6513,-2.3002,7.4374;2.102,-2.1553,9.1396;2.3026,-.3204,8.0327;3.3686,-.4955,7.8159;1.8733,.2058,7.1631;2.2402,.3624,8.9021;-3.7511,-2.3127,6.0251;-4.3354,-2.4095,6.9766;-3.1713,-.2663,6.982;-3.0959,.8087,6.7898;-5.5898,2.3748,8.0321;-5.3881,2.0511,6.9961;-5.3997,3.4588,8.077;-6.6647,2.2146,8.2307;-4.7222,1.6259,9.0424;-3.6565,1.7759,8.7955;-4.8612,2.0748,10.0389;-5.024,.1306,9.1589;-6.0401,-.0017,9.5865;-4.3377,-.3614,9.8686;-5.0641,-.6996,7.8905;-5.0296,-1.9641,8.0084;-5.6866,-.2663,7.0783;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263453070484</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011499661807 0.001931415282 0.032334511972 0.008421748578</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113423536 -0.006846845 0.000147269 0.000646957 0.001434229 0.001825942 0.002235343 0.002994875 0.004251724 0.005080032 0.005399109 0.007154079 0.007573414 0.008703935 0.008858274 0.010216341 0.010726144 0.011552855 0.012832271 0.013580025 0.016192360 0.019359125 0.021412075 0.022340604 0.024220207 0.027704070 0.027954048 0.031436340 0.033437777 0.036799100 0.041497902 0.041656520 0.044552572 0.045747200 0.048394636 0.050700215 0.051739014 0.053278413 0.054535689 0.056130066 0.056592781 0.058802199 0.060793867 0.062114021 0.065646050 0.067534325 0.070691297 0.071975456 0.073943938 0.076382512 0.077334354 0.080458154 0.082453493 0.083894498 0.087344007 0.088874492 0.091433101 0.095243660 0.104961005 0.108104171 0.109470078 0.113430501 0.114036226 0.114481458 0.119248272 0.119746563 0.121495418 0.126961806 0.132438423 0.135378318 0.138838970 0.140350446 0.145634689 0.147900038 0.159790825 0.165576495 0.168038663 0.178128626 0.188842367 0.192849228 0.197015241 0.203908675 0.208161425 0.216519063 0.224045358 0.227470579 0.239450900 0.244450506 0.262346905 0.274777086 0.284345474 0.299507453 0.311102695 0.334650735 0.362486101 0.404942074 0.408639534 0.460125246 0.526951704 0.541984465 0.580275426 0.635838407 0.654331587 0.673236368 0.704264955 0.769397175 0.771373838 0.781845928 0.782392806 0.796789393 0.804144887 0.809480966 0.815006387 0.826489444 0.831063540 0.838004111 0.861634178 0.875346809 0.885622608 0.901653837 0.903742116 0.905853610 0.910787885 0.914383822 0.918622276 0.930588276 0.941945304 0.950735679 0.966117995 0.977437370 1.025783757 1.036985784 1.074839433 1.092519833 1.296619947</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="-4.02576236" y3="-1.6095897" z3="0.86531001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.93989336" y3="-1.61633522" z3="0.66094413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.53320864" y3="-1.23655267" z3="-0.03734061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.34326337" y3="-2.65953886" z3="1.02302486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.35411196" y3="-0.7577136" z3="2.08340338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.45108259" y3="-0.73911685" z3="2.23356833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05719739" y3="0.28882738" z3="1.89736273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68535279" y3="-1.26073342" z3="3.3620894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58861269" y3="-1.2597007" z3="3.23547857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98277969" y3="-2.31254108" z3="3.54954856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.05729836" y3="-0.43113874" z3="4.5951762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.16691888" y3="-0.373313" z3="4.65759453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.69276106" y3="0.60196769" z3="4.50575528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58482172" y3="-1.04348461" z3="5.89085447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26382373" y3="-0.82234559" z3="8.05259292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.63436729" y3="-1.80212943" z3="8.39822253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28730003" y3="-0.15227383" z3="8.9300021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80763302" y3="-0.95535888" z3="7.59187091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.45163593" y3="0.02682518" z3="7.22979362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76033835" y3="-1.64497135" z3="6.7253603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10287978" y3="-1.47023256" z3="8.70728386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.2853527" y3="-2.44753945" z3="9.05115915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.03340992" y3="-0.78902989" z3="9.57652176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57447221" y3="-1.62873094" z3="8.31397801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.64333834" y3="-2.29550094" z3="7.43813142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10090219" y3="-2.15336542" z3="9.13641023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.29352756" y3="-0.31339255" z3="8.02096631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.36280038" y3="-0.48453195" z3="7.80486627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.86098275" y3="0.21058322" z3="7.14984609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23533235" y3="0.37167893" z3="8.88355939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76740677" y3="-2.31722536" z3="6.02824313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35360756" y3="-2.40788024" z3="6.9861042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18059272" y3="-0.27421766" z3="6.98338654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10012668" y3="0.80319772" z3="6.79160037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.58304001" y3="2.38087569" z3="8.04009304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38641455" y3="2.06021101" z3="7.00085976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.38374082" y3="3.46803619" z3="8.09399477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.65732587" y3="2.22572207" z3="8.2440932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.71425202" y3="1.62388119" z3="9.0435528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.65117362" y3="1.76477474" z3="8.78930063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.8427145" y3="2.07384755" z3="10.04289582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02227017" y3="0.13180999" z3="9.16251403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03478062" y3="0.00747882" z3="9.59473253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33608596" y3="-0.36116156" z3="9.86907626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.06750886" y3="-0.69753501" z3="7.89448984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.03957663" y3="-1.96353237" z3="8.01234815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.69099622" y3="-0.25966668" z3="7.08473203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.0258,-1.6096,.8653;-2.9399,-1.6163,.6609;-4.5332,-1.2366,-.0373;-4.3433,-2.6595,1.023;-4.3541,-.7577,2.0834;-5.4511,-.7391,2.2336;-4.0572,.2888,1.8974;-3.6854,-1.2607,3.3621;-2.5886,-1.2597,3.2355;-3.9828,-2.3125,3.5495;-4.0573,-.4311,4.5952;-5.1669,-.3733,4.6576;-3.6928,.602,4.5058;-3.5848,-1.0435,5.8909;-2.2638,-.8223,8.0526;-2.6344,-1.8021,8.3982;-2.2873,-.1523,8.93;-.8076,-.9554,7.5919;-.4516,.0268,7.2298;-.7603,-1.645,6.7254;.1029,-1.4702,8.7073;-.2854,-2.4475,9.0512;.0334,-.789,9.5765;1.5745,-1.6287,8.314;1.6433,-2.2955,7.4381;2.1009,-2.1534,9.1364;2.2935,-.3134,8.021;3.3628,-.4845,7.8049;1.861,.2106,7.1498;2.2353,.3717,8.8836;-3.7674,-2.3172,6.0282;-4.3536,-2.4079,6.9861;-3.1806,-.2742,6.9834;-3.1001,.8032,6.7916;-5.583,2.3809,8.0401;-5.3864,2.0602,7.0009;-5.3837,3.468,8.094;-6.6573,2.2257,8.2441;-4.7143,1.6239,9.0436;-3.6512,1.7648,8.7893;-4.8427,2.0738,10.0429;-5.0223,.1318,9.1625;-6.0348,.0075,9.5947;-4.3361,-.3612,9.8691;-5.0675,-.6975,7.8945;-5.0396,-1.9635,8.0123;-5.691,-.2597,7.0847;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263476893513</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010579222908 0.001975894867 0.031285292952 0.008421442775</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113920909 -0.007886699 0.000153012 0.000677752 0.001436832 0.001928513 0.002292803 0.003032646 0.004330515 0.005280253 0.005455591 0.007151771 0.007584200 0.008721877 0.008854289 0.010249423 0.010747641 0.011547899 0.012833057 0.013580270 0.016202384 0.019469823 0.021544310 0.022347069 0.024440464 0.027854885 0.028062757 0.031433331 0.033524346 0.037181588 0.041497711 0.042305740 0.044896663 0.045755128 0.048546758 0.050681537 0.051731820 0.053468376 0.054584881 0.056211778 0.056572313 0.059008117 0.060875233 0.062152404 0.065753934 0.067576423 0.070689994 0.072171997 0.074101708 0.076496127 0.077408168 0.080549583 0.082499938 0.084238759 0.087867962 0.088874567 0.091751624 0.095245629 0.105055881 0.108157013 0.109520786 0.113444374 0.114014159 0.114574800 0.119354511 0.119881254 0.121543190 0.126972308 0.132443652 0.135763028 0.139125102 0.140429185 0.146086802 0.148278104 0.159808548 0.166065672 0.168201464 0.178773414 0.189310794 0.193243435 0.197040698 0.204020173 0.208260769 0.216526471 0.225484170 0.227701656 0.240133524 0.246878887 0.262398743 0.274844752 0.285395622 0.299549295 0.311186932 0.336246001 0.364019688 0.405049465 0.409510766 0.461458891 0.527047418 0.542309276 0.580599725 0.635854875 0.654886344 0.673246472 0.704344867 0.769482239 0.771440830 0.781864677 0.782827410 0.797084786 0.804195178 0.809823083 0.815014886 0.826877139 0.831462661 0.838009957 0.862268605 0.875839404 0.885704270 0.902750354 0.904795637 0.905935620 0.910790613 0.914600776 0.918638604 0.933734343 0.944170684 0.950759820 0.966957606 0.983337602 1.027034252 1.037642269 1.074851451 1.092600236 1.296627268</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="-4.00416132" y3="-1.60930487" z3="0.86462644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.91809201" y3="-1.60705326" z3="0.66415566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.51547295" y3="-1.23319928" z3="-0.04101427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.31197807" y3="-2.65571408" z3="1.01174091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.34465491" y3="-0.75730373" z3="2.08846603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.44139132" y3="-0.74285794" z3="2.22884421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04399312" y3="0.29436917" z3="1.9024374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68705118" y3="-1.26338375" z3="3.37030386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5846385" y3="-1.25832745" z3="3.24980777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97235105" y3="-2.310833" z3="3.54790136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.07246962" y3="-0.44016383" z3="4.6007557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.17714171" y3="-0.39439659" z3="4.65795886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.70540816" y3="0.60072998" z3="4.50956316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5981945" y3="-1.04752326" z3="5.89577361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26790166" y3="-0.82871954" z3="8.05214222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.63709167" y3="-1.81035946" z3="8.39580143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29185941" y3="-0.16064515" z3="8.93213065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81336985" y3="-0.95915435" z3="7.58779814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46135358" y3="0.02354266" z3="7.2242901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76825399" y3="-1.64958226" z3="6.72675542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10064789" y3="-1.47133562" z3="8.70241789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28458905" y3="-2.44753579" z3="9.04963463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02996782" y3="-0.7892916" z3="9.57540585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57174758" y3="-1.62776575" z3="8.30897483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.64729116" y3="-2.29793073" z3="7.42637451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10530879" y3="-2.13650372" z3="9.12614098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.28454514" y3="-0.31037879" z3="8.00574282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.35525244" y3="-0.47631828" z3="7.78957848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.84845458" y3="0.20375995" z3="7.13323481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2192033" y3="0.37927324" z3="8.87005088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.78192919" y3="-2.32142897" z3="6.03522878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.37188355" y3="-2.41469705" z3="6.99312563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18703986" y3="-0.2800112" z3="6.98471544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10618978" y3="0.79754163" z3="6.7935379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.574002" y3="2.38789434" z3="8.04332454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38619189" y3="2.06235235" z3="7.00651014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.37282254" y3="3.47021385" z3="8.08902588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.64879642" y3="2.23723531" z3="8.25116381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.70565965" y3="1.62747827" z3="9.04376235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.63893439" y3="1.76796639" z3="8.7903914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.83556938" y3="2.07155652" z3="10.05149642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02019673" y3="0.13584886" z3="9.16420015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03220854" y3="0.01663156" z3="9.60005455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33425395" y3="-0.36060332" z3="9.87032806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.07427811" y3="-0.69585948" z3="7.90317707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05097853" y3="-1.95949993" z3="8.02473756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.69755059" y3="-0.25937478" z3="7.09277778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.0042,-1.6093,.8646;-2.9181,-1.6071,.6642;-4.5155,-1.2332,-.041;-4.312,-2.6557,1.0117;-4.3447,-.7573,2.0885;-5.4414,-.7429,2.2288;-4.044,.2944,1.9024;-3.6871,-1.2634,3.3703;-2.5846,-1.2583,3.2498;-3.9724,-2.3108,3.5479;-4.0725,-.4402,4.6008;-5.1771,-.3944,4.658;-3.7054,.6007,4.5096;-3.5982,-1.0475,5.8958;-2.2679,-.8287,8.0521;-2.6371,-1.8104,8.3958;-2.2919,-.1606,8.9321;-.8134,-.9592,7.5878;-.4614,.0235,7.2243;-.7683,-1.6496,6.7268;.1006,-1.4713,8.7024;-.2846,-2.4475,9.0496;.03,-.7893,9.5754;1.5717,-1.6278,8.309;1.6473,-2.2979,7.4264;2.1053,-2.1365,9.1261;2.2845,-.3104,8.0057;3.3553,-.4763,7.7896;1.8485,.2038,7.1332;2.2192,.3793,8.8701;-3.7819,-2.3214,6.0352;-4.3719,-2.4147,6.9931;-3.187,-.28,6.9847;-3.1062,.7975,6.7935;-5.574,2.3879,8.0433;-5.3862,2.0624,7.0065;-5.3728,3.4702,8.089;-6.6488,2.2372,8.2512;-4.7057,1.6275,9.0438;-3.6389,1.768,8.7904;-4.8356,2.0716,10.0515;-5.0202,.1358,9.1642;-6.0322,.0166,9.6001;-4.3343,-.3606,9.8703;-5.0743,-.6959,7.9032;-5.051,-1.9595,8.0247;-5.6976,-.2594,7.0928;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263497745286</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009635118822 0.002083649725 0.034437249682 0.008421646697</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.113714845 -0.007596647 0.000200338 0.000675313 0.001481649 0.001938620 0.002289092 0.003077793 0.004414104 0.005276591 0.005537983 0.007167412 0.007634570 0.008731980 0.008977162 0.010268204 0.010881627 0.011571320 0.012833711 0.013695599 0.016227764 0.019477749 0.021718183 0.022350589 0.024522203 0.027913700 0.028473543 0.031433071 0.033597670 0.037349213 0.041498682 0.042738477 0.045040824 0.045754123 0.048528638 0.050773168 0.051810819 0.053826499 0.054987934 0.056221324 0.056705207 0.059702219 0.060931139 0.062394673 0.065904708 0.067616154 0.070699759 0.072288901 0.074234155 0.076632156 0.077522723 0.080773858 0.082583226 0.084288360 0.088863252 0.089109018 0.092302226 0.095288945 0.105134879 0.108461112 0.109517212 0.113445360 0.114270437 0.114764178 0.119366867 0.120102899 0.121667275 0.126978092 0.132446314 0.135779371 0.139369359 0.140492505 0.146219173 0.148752563 0.159808774 0.166162663 0.168194246 0.179611686 0.189418969 0.193418483 0.197048670 0.204394323 0.208275879 0.216729713 0.226247897 0.228346727 0.240171851 0.248766031 0.262621179 0.275539885 0.286073358 0.299566978 0.311309993 0.337100284 0.365817975 0.405199988 0.410048515 0.463698132 0.527947985 0.543786831 0.580691781 0.636085744 0.655293392 0.673559227 0.704391263 0.769930567 0.771589563 0.781884633 0.783130699 0.797253835 0.804865284 0.810395430 0.815242182 0.827638567 0.831576667 0.838209770 0.862568370 0.876362871 0.885732590 0.903846345 0.905295626 0.906417773 0.911642965 0.914678912 0.918679638 0.935079654 0.950020263 0.950849635 0.967297263 0.986987486 1.028707436 1.038909946 1.075022779 1.093876226 1.296635168</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="-3.98154143" y3="-1.59978002" z3="0.86397494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.89275486" y3="-1.59550665" z3="0.676032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.4810357" y3="-1.22244898" z3="-0.04286768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.29219459" y3="-2.65346022" z3="1.0085628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.33573878" y3="-0.75633118" z3="2.08509863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.43462535" y3="-0.74867985" z3="2.21992928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04342101" y3="0.29420235" z3="1.91171088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68205831" y3="-1.26427507" z3="3.37061475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58436303" y3="-1.25136857" z3="3.26282417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96772253" y3="-2.31643636" z3="3.54497061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.07962335" y3="-0.44610058" z3="4.60377597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.18870668" y3="-0.40951223" z3="4.65901946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.72851954" y3="0.59306509" z3="4.5187002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60690444" y3="-1.05352366" z3="5.90013059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27186755" y3="-0.83400006" z3="8.05534787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.63933184" y3="-1.8143289" z3="8.40006517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29290729" y3="-0.16646613" z3="8.93466086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81889151" y3="-0.96350634" z3="7.58821091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46965993" y3="0.01984633" z3="7.2224489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77451499" y3="-1.65430573" z3="6.72432431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09999425" y3="-1.47229475" z3="8.69886454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28118115" y3="-2.4502314" z3="9.04827692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.03261065" y3="-0.78876217" z3="9.56604557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57037964" y3="-1.6250609" z3="8.29659735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.63826609" y3="-2.29821908" z3="7.42591786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10439781" y3="-2.13949457" z3="9.12092459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.2792633" y3="-0.30527546" z3="7.99045887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.34562794" y3="-0.47194621" z3="7.76930363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83962898" y3="0.20729898" z3="7.11597283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21729273" y3="0.38761394" z3="8.84780097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79882375" y3="-2.32737173" z3="6.04063152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.37902868" y3="-2.41825861" z3="6.99552193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19076586" y3="-0.28468245" z3="6.98738907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10612655" y3="0.78998263" z3="6.79130461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.56843239" y3="2.38689481" z3="8.0437152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3788543" y3="2.05806726" z3="7.00655465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.36170142" y3="3.46968719" z3="8.08486066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.64410268" y3="2.24254938" z3="8.25115075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.70285952" y3="1.6305704" z3="9.05018625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.63792739" y3="1.76407667" z3="8.79343657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.82591994" y3="2.08699946" z3="10.04292104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02260543" y3="0.14152604" z3="9.17694514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03814877" y3="0.02394848" z3="9.61027949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33823584" y3="-0.35671048" z3="9.88379753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.0811184" y3="-0.69304642" z3="7.91338131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05862972" y3="-1.95869663" z3="8.03353902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7041009" y3="-0.25691036" z3="7.10203935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9815,-1.5998,.864;-2.8928,-1.5955,.676;-4.481,-1.2224,-.0429;-4.2922,-2.6535,1.0086;-4.3357,-.7563,2.0851;-5.4346,-.7487,2.2199;-4.0434,.2942,1.9117;-3.6821,-1.2643,3.3706;-2.5844,-1.2514,3.2628;-3.9677,-2.3164,3.545;-4.0796,-.4461,4.6038;-5.1887,-.4095,4.659;-3.7285,.5931,4.5187;-3.6069,-1.0535,5.9001;-2.2719,-.834,8.0553;-2.6393,-1.8143,8.4001;-2.2929,-.1665,8.9347;-.8189,-.9635,7.5882;-.4697,.0198,7.2224;-.7745,-1.6543,6.7243;.1,-1.4723,8.6989;-.2812,-2.4502,9.0483;.0326,-.7888,9.566;1.5704,-1.6251,8.2966;1.6383,-2.2982,7.4259;2.1044,-2.1395,9.1209;2.2793,-.3053,7.9905;3.3456,-.4719,7.7693;1.8396,.2073,7.116;2.2173,.3876,8.8478;-3.7988,-2.3274,6.0406;-4.379,-2.4183,6.9955;-3.1908,-.2847,6.9874;-3.1061,.79,6.7913;-5.5684,2.3869,8.0437;-5.3789,2.0581,7.0066;-5.3617,3.4697,8.0849;-6.6441,2.2425,8.2512;-4.7029,1.6306,9.0502;-3.6379,1.7641,8.7934;-4.8259,2.087,10.0429;-5.0226,.1415,9.1769;-6.0381,.0239,9.6103;-4.3382,-.3567,9.8838;-5.0811,-.693,7.9134;-5.0586,-1.9587,8.0335;-5.7041,-.2569,7.102;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263592495934</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008838941644 0.001745300756 0.029843130270 0.008421451750</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114296833 -0.005365887 0.000209275 0.000670323 0.001541536 0.001990850 0.002306711 0.003076602 0.004618895 0.005306260 0.005555215 0.007173029 0.007678876 0.008737013 0.009083122 0.010280233 0.010893123 0.011573119 0.012834803 0.013882311 0.016263887 0.019503450 0.021757012 0.022375613 0.024519258 0.027933672 0.028748463 0.031474275 0.033621118 0.037340249 0.041502649 0.042708627 0.045081112 0.045754669 0.048624719 0.050821747 0.051921770 0.053935042 0.055386138 0.056267256 0.057041061 0.060006099 0.060973653 0.062831940 0.065968330 0.067677939 0.070774209 0.072335783 0.074265052 0.076804845 0.077600946 0.080921346 0.082580625 0.084286408 0.088874933 0.090391887 0.093007065 0.095289135 0.105270276 0.108699789 0.109774846 0.113462606 0.114479796 0.115285735 0.119373135 0.120231669 0.121718229 0.127000699 0.132475627 0.135819547 0.139426616 0.140488487 0.146234856 0.148831967 0.159811193 0.166173943 0.168363806 0.180115206 0.189430152 0.193414130 0.197237218 0.204581671 0.208407310 0.216968636 0.226598101 0.228554711 0.240173743 0.249813766 0.262724807 0.276349670 0.286686534 0.299661790 0.312224258 0.337559293 0.366196513 0.405299247 0.410111413 0.464808948 0.529076249 0.545169236 0.580691472 0.636261689 0.655591360 0.673709971 0.704436064 0.769926520 0.771837503 0.781920346 0.783541852 0.797253279 0.805215111 0.810791805 0.815749316 0.828991144 0.831584367 0.838472955 0.862645480 0.876544472 0.885732848 0.904560818 0.905587764 0.906571506 0.913428775 0.914934869 0.918769168 0.935289822 0.950705687 0.955929393 0.967804822 0.989046981 1.029892086 1.039602987 1.075480392 1.096207423 1.296740255</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="-3.96016818" y3="-1.59132773" z3="0.86879139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.87053749" y3="-1.57857893" z3="0.68941968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.45440209" y3="-1.21094331" z3="-0.04124543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.26235146" y3="-2.6441145" z3="1.00280694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.32960788" y3="-0.75577486" z3="2.09144136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.42842658" y3="-0.7553439" z3="2.2165811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03851318" y3="0.29979305" z3="1.9196835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68469315" y3="-1.26207711" z3="3.38023276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58055927" y3="-1.24445809" z3="3.27552041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96688015" y3="-2.31721386" z3="3.54833853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.096232" y3="-0.45195418" z3="4.61111104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.20354209" y3="-0.42503151" z3="4.65607565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.74925401" y3="0.59401195" z3="4.53109835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61945223" y3="-1.06144577" z3="5.90610332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27534455" y3="-0.83871374" z3="8.05496937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64200122" y3="-1.81942541" z3="8.40141827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29604065" y3="-0.17000784" z3="8.93403383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82207806" y3="-0.96730096" z3="7.58496781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.47463061" y3="0.01438917" z3="7.21619285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7788524" y3="-1.65972486" z3="6.72358415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09950784" y3="-1.47318228" z3="8.69569321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28065744" y3="-2.44954693" z3="9.04850716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.03253053" y3="-0.78828232" z3="9.56597481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56934942" y3="-1.62529147" z3="8.29321213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.64174343" y3="-2.30356381" z3="7.41813515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11035984" y3="-2.12527946" z3="9.11235603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.2729773" y3="-0.30911176" z3="7.97231188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.34596879" y3="-0.47077779" z3="7.75580544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.8318287" y3="0.19213889" z3="7.0948787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20767013" y3="0.39036745" z3="8.82651608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8132538" y3="-2.33306471" z3="6.0502847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.38499381" y3="-2.41476842" z3="7.01095772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19682139" y3="-0.29097849" z3="6.99001459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10950961" y3="0.78441716" z3="6.79257274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.56513053" y3="2.38828241" z3="8.03560556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37496167" y3="2.05426568" z3="7.00040347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.35621887" y3="3.47302394" z3="8.07722189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.64003748" y3="2.2448545" z3="8.24412804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.70184695" y3="1.63362594" z3="9.04533519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.63615992" y3="1.76514861" z3="8.79054523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.8296415" y3="2.08974293" z3="10.04632369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02316393" y3="0.14409932" z3="9.17776235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.0334784" y3="0.0328224" z3="9.61755132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33771211" y3="-0.34809742" z3="9.88521838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.08280604" y3="-0.69623788" z3="7.91827232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05946459" y3="-1.95795084" z3="8.04817108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.70999473" y3="-0.26207595" z3="7.11046812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9602,-1.5913,.8688;-2.8705,-1.5786,.6894;-4.4544,-1.2109,-.0412;-4.2624,-2.6441,1.0028;-4.3296,-.7558,2.0914;-5.4284,-.7553,2.2166;-4.0385,.2998,1.9197;-3.6847,-1.2621,3.3802;-2.5806,-1.2445,3.2755;-3.9669,-2.3172,3.5483;-4.0962,-.452,4.6111;-5.2035,-.425,4.6561;-3.7493,.594,4.5311;-3.6195,-1.0614,5.9061;-2.2753,-.8387,8.055;-2.642,-1.8194,8.4014;-2.296,-.17,8.934;-.8221,-.9673,7.585;-.4746,.0144,7.2162;-.7789,-1.6597,6.7236;.0995,-1.4732,8.6957;-.2807,-2.4495,9.0485;.0325,-.7883,9.566;1.5693,-1.6253,8.2932;1.6417,-2.3036,7.4181;2.1104,-2.1253,9.1124;2.273,-.3091,7.9723;3.346,-.4708,7.7558;1.8318,.1921,7.0949;2.2077,.3904,8.8265;-3.8133,-2.3331,6.0503;-4.385,-2.4148,7.011;-3.1968,-.291,6.99;-3.1095,.7844,6.7926;-5.5651,2.3883,8.0356;-5.375,2.0543,7.0004;-5.3562,3.473,8.0772;-6.64,2.2449,8.2441;-4.7018,1.6336,9.0453;-3.6362,1.7651,8.7905;-4.8296,2.0897,10.0463;-5.0232,.1441,9.1778;-6.0335,.0328,9.6176;-4.3377,-.3481,9.8852;-5.0828,-.6962,7.9183;-5.0595,-1.958,8.0482;-5.71,-.2621,7.1105;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263666356145</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008436015550 0.001485004862 0.025498679738 0.008421041375</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114040435 -0.004377987 0.000189959 0.000665192 0.001585723 0.002000713 0.002417734 0.003076461 0.005013517 0.005372000 0.005656113 0.007173435 0.007710752 0.008759880 0.009084567 0.010278218 0.010891909 0.011586760 0.012837135 0.014205807 0.016258319 0.019503040 0.021770993 0.022461402 0.024520419 0.027930884 0.028747263 0.031603726 0.033637065 0.037487971 0.041523124 0.042811019 0.045118817 0.045789251 0.048731112 0.050820070 0.051973221 0.053933304 0.055630549 0.056267067 0.057106136 0.059988879 0.061175379 0.063145267 0.065965208 0.067681038 0.070859553 0.072349631 0.074264613 0.076996921 0.077714525 0.080908366 0.082690084 0.084291364 0.088902335 0.091362823 0.093667286 0.095334995 0.105362772 0.108736765 0.110231574 0.113511243 0.114528365 0.116045189 0.119378015 0.120321597 0.121718045 0.127009809 0.132533101 0.135896906 0.139428737 0.140577065 0.146240944 0.148872325 0.159823011 0.166244600 0.168929409 0.180183099 0.189451969 0.193531552 0.197265857 0.204595041 0.208687952 0.217096555 0.226835469 0.228566437 0.240193580 0.250096459 0.262752107 0.276775136 0.286757638 0.300012594 0.314272159 0.337892025 0.366228279 0.405339651 0.410114540 0.465597868 0.529756934 0.545528680 0.580699537 0.636392274 0.655829286 0.673771001 0.704455855 0.770181018 0.772085914 0.781921722 0.783602073 0.797298157 0.805230393 0.810885816 0.816188132 0.829878272 0.831589724 0.838721403 0.863811561 0.876687846 0.885750695 0.905164280 0.905820576 0.906586493 0.914626214 0.916051988 0.918796208 0.935298502 0.950822542 0.960916129 0.968009180 0.990077606 1.029898381 1.039608672 1.075682094 1.097426924 1.297502433</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="-3.93876413" y3="-1.58031641" z3="0.87232313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.84751461" y3="-1.5609634" z3="0.70165474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.43029759" y3="-1.19796331" z3="-0.03925293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.23685278" y3="-2.63589076" z3="0.99715842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.32164333" y3="-0.75333636" z3="2.09716569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.42209652" y3="-0.75903849" z3="2.21272316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03872047" y3="0.30275036" z3="1.93668185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68155418" y3="-1.26590314" z3="3.38695376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58178821" y3="-1.23879947" z3="3.2937259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.95453021" y3="-2.31985358" z3="3.54773257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.10640586" y3="-0.45919489" z3="4.61964186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.21503513" y3="-0.44566251" z3="4.66644708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.76970935" y3="0.58913962" z3="4.53838625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62836866" y3="-1.062961" z3="5.91416813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27801664" y3="-0.84148642" z3="8.05798809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64285253" y3="-1.82464874" z3="8.40336393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29638338" y3="-0.17353856" z3="8.93806552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82704109" y3="-0.96805793" z3="7.58224497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.48074197" y3="0.01671137" z3="7.21379163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78512823" y3="-1.66073858" z3="6.72022745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09901035" y3="-1.47202325" z3="8.69020588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27994594" y3="-2.44800271" z3="9.04641271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.03657495" y3="-0.78531123" z3="9.55624871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5664506" y3="-1.62719849" z3="8.28118098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62855981" y3="-2.30784942" z3="7.41508365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10690885" y3="-2.13242123" z3="9.10655219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.27326121" y3="-0.30905288" z3="7.95678849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.33705356" y3="-0.47828949" z3="7.73394902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82882949" y3="0.19358237" z3="7.07839987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21425581" y3="0.39292978" z3="8.80817736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81739596" y3="-2.33636325" z3="6.05668176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.39711074" y3="-2.4204806" z3="7.02428211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20469028" y3="-0.29239247" z3="6.99807084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1191565" y3="0.78333243" z3="6.80029932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.56231693" y3="2.38793463" z3="8.02882069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37260074" y3="2.0460807" z3="6.99706408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.35508081" y3="3.4690567" z3="8.05730289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.63890494" y3="2.24738619" z3="8.23498556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.70073142" y3="1.63747705" z3="9.0429187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.63433533" y3="1.76852882" z3="8.78871289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.82813688" y3="2.09946995" z3="10.03774976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02165065" y3="0.14894014" z3="9.18199755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03448283" y3="0.0384468" z3="9.62119341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33538146" y3="-0.3434609" z3="9.89115181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.08449415" y3="-0.69582717" z3="7.92611727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06517523" y3="-1.96230435" z3="8.05694742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71335301" y3="-0.26309866" z3="7.11686572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9388,-1.5803,.8723;-2.8475,-1.561,.7017;-4.4303,-1.198,-.0393;-4.2369,-2.6359,.9972;-4.3216,-.7533,2.0972;-5.4221,-.759,2.2127;-4.0387,.3028,1.9367;-3.6816,-1.2659,3.387;-2.5818,-1.2388,3.2937;-3.9545,-2.3199,3.5477;-4.1064,-.4592,4.6196;-5.215,-.4457,4.6664;-3.7697,.5891,4.5384;-3.6284,-1.063,5.9142;-2.278,-.8415,8.058;-2.6429,-1.8246,8.4034;-2.2964,-.1735,8.9381;-.827,-.9681,7.5822;-.4807,.0167,7.2138;-.7851,-1.6607,6.7202;.099,-1.472,8.6902;-.2799,-2.448,9.0464;.0366,-.7853,9.5562;1.5665,-1.6272,8.2812;1.6286,-2.3078,7.4151;2.1069,-2.1324,9.1066;2.2733,-.3091,7.9568;3.3371,-.4783,7.7339;1.8288,.1936,7.0784;2.2143,.3929,8.8082;-3.8174,-2.3364,6.0567;-4.3971,-2.4205,7.0243;-3.2047,-.2924,6.9981;-3.1192,.7833,6.8003;-5.5623,2.3879,8.0288;-5.3726,2.0461,6.9971;-5.3551,3.4691,8.0573;-6.6389,2.2474,8.235;-4.7007,1.6375,9.0429;-3.6343,1.7685,8.7887;-4.8281,2.0995,10.0377;-5.0217,.1489,9.182;-6.0345,.0384,9.6212;-4.3354,-.3435,9.8912;-5.0845,-.6958,7.9261;-5.0652,-1.9623,8.0569;-5.7134,-.2631,7.1169;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263733421232</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006066075695 0.001413730644 0.025473230186 0.008421361977</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114587067 -0.004485686 0.000186846 0.000677460 0.001614154 0.002008585 0.002556106 0.003084790 0.005180367 0.005444802 0.006296695 0.007186462 0.007708446 0.008772035 0.009295450 0.010280336 0.010888956 0.011600415 0.012887425 0.014441198 0.016356352 0.019509869 0.021842047 0.022512408 0.024519669 0.027950051 0.028774055 0.031773963 0.033670157 0.037563932 0.041519603 0.042847991 0.045195231 0.045853494 0.048815732 0.050823084 0.051969425 0.053933848 0.055734894 0.056523246 0.057122357 0.060378225 0.061310725 0.063407136 0.066039901 0.067753943 0.071155909 0.072350532 0.074264840 0.076987592 0.077922266 0.080914499 0.082798849 0.084294667 0.088996301 0.091797628 0.094386060 0.095853989 0.105353304 0.108740026 0.110517542 0.113701422 0.114539438 0.117065180 0.119471113 0.120314936 0.121832168 0.127021705 0.132656500 0.135909057 0.139436034 0.140609347 0.146250350 0.148937621 0.159920820 0.166263396 0.169862965 0.180183662 0.189452675 0.193649052 0.197420261 0.204636756 0.208994784 0.217091697 0.226888998 0.228576145 0.240218540 0.250120067 0.262956108 0.276810589 0.286972957 0.300008845 0.314813458 0.337915722 0.366597379 0.405530560 0.410218149 0.466684129 0.530252774 0.545559694 0.580703923 0.636403997 0.656268777 0.673773699 0.704471939 0.770482156 0.772349152 0.781921845 0.783619891 0.797407453 0.805249645 0.810931019 0.816759106 0.829919567 0.831774656 0.838971150 0.864674531 0.877224600 0.885866187 0.905279440 0.906452827 0.907547125 0.914803908 0.916724846 0.919230309 0.935417620 0.951136504 0.963788250 0.968715310 0.990167504 1.029920580 1.039831858 1.075721930 1.097883000 1.298925248</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="-3.92057549" y3="-1.56785031" z3="0.87418891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82802225" y3="-1.54210038" z3="0.71124275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.40518707" y3="-1.18455813" z3="-0.03936451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.21835955" y3="-2.62793951" z3="0.99553707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.31714662" y3="-0.74850041" z3="2.10053649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.41817659" y3="-0.76342929" z3="2.21255366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03763232" y3="0.31156974" z3="1.94436101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68138301" y3="-1.25822685" z3="3.3928892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57797529" y3="-1.22664837" z3="3.30460899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.95509932" y3="-2.31935513" z3="3.55016417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11641923" y3="-0.46483279" z3="4.62563791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.22554441" y3="-0.46247202" z3="4.66697832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.79518258" y3="0.58483916" z3="4.55297282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.63423601" y3="-1.06879075" z3="5.92025647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27915928" y3="-0.84166426" z3="8.06136353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64389123" y3="-1.82024796" z3="8.41177927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29422472" y3="-0.17226036" z3="8.93958932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82928687" y3="-0.97128809" z3="7.58324538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.48571767" y3="0.00840252" z3="7.20887242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79161086" y3="-1.66571353" z3="6.72373079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09943447" y3="-1.47398203" z3="8.68883867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.2794165" y3="-2.44997869" z3="9.04707731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.03867611" y3="-0.78534156" z3="9.55515516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56636439" y3="-1.62954541" z3="8.27744681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.63484174" y3="-2.31640487" z3="7.40831145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11299988" y3="-2.12080302" z3="9.09759751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26736095" y3="-0.31637331" z3="7.93984377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.34089947" y3="-0.47865949" z3="7.72157863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82325067" y3="0.17444126" z3="7.05839304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20370206" y3="0.392522" z3="8.78707047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82638476" y3="-2.33952965" z3="6.06885657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.399457" y3="-2.424811" z3="7.0342411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20701759" y3="-0.29591195" z3="6.99952242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12121443" y3="0.77768946" z3="6.79803256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.5624387" y3="2.3817751" z3="8.01642669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36714061" y3="2.03622554" z3="6.98507561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.35378241" y3="3.46676686" z3="8.04530443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.63893546" y3="2.24142929" z3="8.22077015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.70310294" y3="1.64060966" z3="9.03882415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.63608202" y3="1.76781851" z3="8.7865516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.83175567" y3="2.11264971" z3="10.0264895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02423999" y3="0.15445726" z3="9.1876987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03684616" y3="0.04501894" z3="9.62734373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33793761" y3="-0.3335919" z3="9.89922861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.08630482" y3="-0.69583815" z3="7.93692018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06010712" y3="-1.95778829" z3="8.07418918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71801959" y3="-0.27244027" z3="7.12741988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9206,-1.5679,.8742;-2.828,-1.5421,.7112;-4.4052,-1.1846,-.0394;-4.2184,-2.6279,.9955;-4.3171,-.7485,2.1005;-5.4182,-.7634,2.2126;-4.0376,.3116,1.9444;-3.6814,-1.2582,3.3929;-2.578,-1.2266,3.3046;-3.9551,-2.3194,3.5502;-4.1164,-.4648,4.6256;-5.2255,-.4625,4.667;-3.7952,.5848,4.553;-3.6342,-1.0688,5.9203;-2.2792,-.8417,8.0614;-2.6439,-1.8202,8.4118;-2.2942,-.1723,8.9396;-.8293,-.9713,7.5832;-.4857,.0084,7.2089;-.7916,-1.6657,6.7237;.0994,-1.474,8.6888;-.2794,-2.45,9.0471;.0387,-.7853,9.5552;1.5664,-1.6295,8.2774;1.6348,-2.3164,7.4083;2.113,-2.1208,9.0976;2.2674,-.3164,7.9398;3.3409,-.4787,7.7216;1.8233,.1744,7.0584;2.2037,.3925,8.7871;-3.8264,-2.3395,6.0689;-4.3995,-2.4248,7.0342;-3.207,-.2959,6.9995;-3.1212,.7777,6.798;-5.5624,2.3818,8.0164;-5.3671,2.0362,6.9851;-5.3538,3.4668,8.0453;-6.6389,2.2414,8.2208;-4.7031,1.6406,9.0388;-3.6361,1.7678,8.7866;-4.8318,2.1126,10.0265;-5.0242,.1545,9.1877;-6.0368,.045,9.6273;-4.3379,-.3336,9.8992;-5.0863,-.6958,7.9369;-5.0601,-1.9578,8.0742;-5.718,-.2724,7.1274;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263765008778</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007607542759 0.001605608773 0.030432172910 0.008421876412</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114483470 -0.005305355 0.000186340 0.000686252 0.001627863 0.002008297 0.002556453 0.003115747 0.005196103 0.005451829 0.006774513 0.007223633 0.007767971 0.008773126 0.009331763 0.010295714 0.010949813 0.011601520 0.013017146 0.014457853 0.016532017 0.019509212 0.021847443 0.022510803 0.024516225 0.027988931 0.028810826 0.031835125 0.033701732 0.037576451 0.041577425 0.042901432 0.045312920 0.045932906 0.048894319 0.050827701 0.052045492 0.053934894 0.055745254 0.056893354 0.057232762 0.061097007 0.061289861 0.063511841 0.066103413 0.068079209 0.071498611 0.072350935 0.074305419 0.077030792 0.078279239 0.080921280 0.082860822 0.084300182 0.089200301 0.092048037 0.094672123 0.097138155 0.105483754 0.108754805 0.110576785 0.113861977 0.114538471 0.117780428 0.119839156 0.120336799 0.122163206 0.127028718 0.132744347 0.135938633 0.139450355 0.140627337 0.146292742 0.149159919 0.160201916 0.166270041 0.170754395 0.180261100 0.189462939 0.193728473 0.198056329 0.204681851 0.209272627 0.217237856 0.226892110 0.228597191 0.240348233 0.250365360 0.263308763 0.276839266 0.288450323 0.300255492 0.314796124 0.337964747 0.366594792 0.405653899 0.410350770 0.468155745 0.530633968 0.545568989 0.580793168 0.636578631 0.656515688 0.673783645 0.704472459 0.770723147 0.772370193 0.781929217 0.783631626 0.797713223 0.805329733 0.810987063 0.817060450 0.830086293 0.832332515 0.839542775 0.864979797 0.878185148 0.886439141 0.905283812 0.906474523 0.909439837 0.914891098 0.916804486 0.920227142 0.935994782 0.952045302 0.966004965 0.970978046 0.990305845 1.029961944 1.040615543 1.075743123 1.097938167 1.299751261</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="-3.90259115" y3="-1.55775476" z3="0.88040649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80947127" y3="-1.52472839" z3="0.72788593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.38021317" y3="-1.16969501" z3="-0.03496575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.18792738" y3="-2.61495127" z3="0.98921347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.31331535" y3="-0.74707081" z3="2.10606847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.41437616" y3="-0.7684472" z3="2.20767067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04061498" y3="0.31467707" z3="1.95705853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68343818" y3="-1.26179781" z3="3.39988407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58096787" y3="-1.22152978" z3="3.31686735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9461569" y3="-2.32000722" z3="3.54996627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13136638" y3="-0.4680065" z3="4.63422581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.23858872" y3="-0.47616693" z3="4.67126749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.8100222" y3="0.58980416" z3="4.56058577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64482553" y3="-1.07250694" z3="5.92688023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27986262" y3="-0.84280667" z3="8.06422472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64447265" y3="-1.82257007" z3="8.41636377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29441934" y3="-0.17076982" z3="8.94067149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83090721" y3="-0.97315963" z3="7.58215276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.48519128" y3="0.0103355" z3="7.20902258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79522718" y3="-1.66769524" z3="6.72094235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10140929" y3="-1.47538119" z3="8.68562711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27524243" y3="-2.44825546" z3="9.04864487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.04466957" y3="-0.78565123" z3="9.55135087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56574561" y3="-1.63309086" z3="8.26658161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62199421" y3="-2.32205776" z3="7.40769611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11187981" y3="-2.13156192" z3="9.09265224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26838142" y3="-0.31847963" z3="7.92454487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.33398141" y3="-0.48658321" z3="7.70170186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82213186" y3="0.17089469" z3="7.04020804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20858447" y3="0.39477563" z3="8.76420209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83713621" y3="-2.3451154" z3="6.07515087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.39974446" y3="-2.42698783" z3="7.04377387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20943087" y3="-0.29935761" z3="7.00391106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12198361" y3="0.77487042" z3="6.80062719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.56194414" y3="2.37973406" z3="8.00374708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36419204" y3="2.02486282" z3="6.97794469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.35625659" y3="3.46280337" z3="8.02313921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.6389655" y3="2.23875381" z3="8.2055055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.70610566" y3="1.64557416" z3="9.03460033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.6382016" y3="1.77297078" z3="8.78548279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.84296126" y3="2.11985864" z3="10.02574434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02630567" y3="0.15856686" z3="9.19268729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03625405" y3="0.05357008" z3="9.63567467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3381153" y3="-0.32172966" z3="9.90534812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.08862853" y3="-0.6989593" z3="7.94741384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05788129" y3="-1.96131942" z3="8.08828961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.72295696" y3="-0.27852025" z3="7.13670925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9026,-1.5578,.8804;-2.8095,-1.5247,.7279;-4.3802,-1.1697,-.035;-4.1879,-2.615,.9892;-4.3133,-.7471,2.1061;-5.4144,-.7684,2.2077;-4.0406,.3147,1.9571;-3.6834,-1.2618,3.3999;-2.581,-1.2215,3.3169;-3.9462,-2.32,3.55;-4.1314,-.468,4.6342;-5.2386,-.4762,4.6713;-3.81,.5898,4.5606;-3.6448,-1.0725,5.9269;-2.2799,-.8428,8.0642;-2.6445,-1.8226,8.4164;-2.2944,-.1708,8.9407;-.8309,-.9732,7.5822;-.4852,.0103,7.209;-.7952,-1.6677,6.7209;.1014,-1.4754,8.6856;-.2752,-2.4483,9.0486;.0447,-.7857,9.5514;1.5657,-1.6331,8.2666;1.622,-2.3221,7.4077;2.1119,-2.1316,9.0927;2.2684,-.3185,7.9245;3.334,-.4866,7.7017;1.8221,.1709,7.0402;2.2086,.3948,8.7642;-3.8371,-2.3451,6.0752;-4.3997,-2.427,7.0438;-3.2094,-.2994,7.0039;-3.122,.7749,6.8006;-5.5619,2.3797,8.0037;-5.3642,2.0249,6.9779;-5.3563,3.4628,8.0231;-6.639,2.2388,8.2055;-4.7061,1.6456,9.0346;-3.6382,1.773,8.7855;-4.843,2.1199,10.0257;-5.0263,.1586,9.1927;-6.0363,.0536,9.6357;-4.3381,-.3217,9.9053;-5.0886,-.699,7.9474;-5.0579,-1.9613,8.0883;-5.723,-.2785,7.1367;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263820271271</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007994663271 0.001634363838 0.026685079945 0.008421133982</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114639031 -0.005478051 0.000194787 0.000685226 0.001639663 0.002008964 0.002566228 0.003115224 0.005199739 0.005453795 0.006834011 0.007219327 0.007806482 0.008793728 0.009369197 0.010291441 0.011164147 0.011606294 0.013064723 0.014521239 0.016560810 0.019529993 0.021868066 0.022573183 0.024513023 0.028002926 0.028815024 0.031850064 0.033698147 0.037872763 0.041594837 0.043138794 0.045467501 0.046163989 0.048990914 0.050832019 0.052178279 0.053935043 0.055754499 0.056968412 0.057740418 0.061217375 0.061832843 0.063561727 0.066105763 0.068328618 0.071800790 0.072353162 0.074367141 0.077057068 0.078583002 0.081019563 0.082963128 0.084300421 0.089424038 0.092165444 0.095090147 0.098262380 0.105627675 0.108979593 0.110585202 0.113897203 0.114554144 0.117949297 0.119950594 0.120412556 0.122567960 0.127038707 0.132735908 0.135977529 0.139450318 0.140774800 0.146372135 0.149388660 0.160427630 0.166270107 0.171162844 0.180448436 0.189466719 0.193867049 0.198516130 0.204709911 0.209616688 0.217812977 0.226892514 0.228706582 0.240571153 0.251616506 0.263534859 0.277117746 0.290386588 0.300564313 0.314823613 0.338253199 0.367039024 0.405682569 0.410428563 0.469205189 0.530711918 0.545651446 0.581159289 0.637151367 0.656572307 0.673788534 0.704631724 0.771128458 0.772374214 0.781947136 0.783855279 0.798275600 0.805545068 0.811114545 0.817057432 0.830151158 0.833164031 0.840662621 0.865067016 0.878993476 0.887566535 0.905304994 0.906483314 0.910338852 0.914916558 0.916822031 0.920496915 0.937700405 0.952977768 0.966386353 0.974852357 0.990934000 1.029967101 1.042228051 1.075766340 1.097948642 1.299936354</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="-3.88299948" y3="-1.54337057" z3="0.88410941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.78828777" y3="-1.50494201" z3="0.73920052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.36098899" y3="-1.15592451" z3="-0.03271686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.17280132" y3="-2.60867854" z3="0.98774355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.30618638" y3="-0.74240613" z3="2.11355783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.40829294" y3="-0.7723751" z3="2.20953818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04070815" y3="0.32170142" z3="1.97274744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.67853241" y3="-1.25587178" z3="3.40883292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57657292" y3="-1.20964706" z3="3.33442158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94017152" y3="-2.32043006" z3="3.55473801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13728384" y3="-0.47595881" z3="4.6411141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.24785803" y3="-0.49629783" z3="4.67853727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.83670728" y3="0.57925234" z3="4.57148922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64981775" y3="-1.0744482" z3="5.9344321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28042302" y3="-0.84240707" z3="8.0667556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64252366" y3="-1.82265349" z3="8.42078145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29279096" y3="-0.1696363" z3="8.9435088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83311463" y3="-0.97316218" z3="7.58060538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.48958539" y3="0.00615327" z3="7.20316788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80015699" y3="-1.66980636" z3="6.72260006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10151405" y3="-1.47469291" z3="8.68250924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27825048" y3="-2.44932499" z3="9.04633618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.05089148" y3="-0.78374613" z3="9.54576992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56483011" y3="-1.63712417" z3="8.2618057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62399516" y3="-2.33081136" z3="7.39715342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11674546" y3="-2.12283098" z3="9.08237289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26628609" y3="-0.32725845" z3="7.90656981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.33361541" y3="-0.4972226" z3="7.68417496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.81707404" y3="0.15631368" z3="7.02308567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20845416" y3="0.38995501" z3="8.7492186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84046941" y3="-2.34633899" z3="6.08454277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.40342196" y3="-2.4266338" z3="7.05717654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21369499" y3="-0.29921635" z3="7.00960474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12827039" y3="0.77537496" z3="6.80611832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.56450728" y3="2.37490229" z3="7.9923079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36084485" y3="2.01358596" z3="6.9686328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.36021929" y3="3.45849595" z3="8.00268314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.64293169" y3="2.23484255" z3="8.18937213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.71044409" y3="1.65016833" z3="9.03167466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.64257124" y3="1.77862569" z3="8.78349113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.8474396" y3="2.13459729" z3="10.01267936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02692191" y3="0.16321658" z3="9.19712973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03926674" y3="0.05637336" z3="9.63908563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33821054" y3="-0.31649712" z3="9.91325768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.08999149" y3="-0.70024328" z3="7.9522049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06138741" y3="-1.96235567" z3="8.09989969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.72624319" y3="-0.28190859" z3="7.14132989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.883,-1.5434,.8841;-2.7883,-1.5049,.7392;-4.361,-1.1559,-.0327;-4.1728,-2.6087,.9877;-4.3062,-.7424,2.1136;-5.4083,-.7724,2.2095;-4.0407,.3217,1.9727;-3.6785,-1.2559,3.4088;-2.5766,-1.2096,3.3344;-3.9402,-2.3204,3.5547;-4.1373,-.476,4.6411;-5.2479,-.4963,4.6785;-3.8367,.5793,4.5715;-3.6498,-1.0744,5.9344;-2.2804,-.8424,8.0668;-2.6425,-1.8227,8.4208;-2.2928,-.1696,8.9435;-.8331,-.9732,7.5806;-.4896,.0062,7.2032;-.8002,-1.6698,6.7226;.1015,-1.4747,8.6825;-.2783,-2.4493,9.0463;.0509,-.7837,9.5458;1.5648,-1.6371,8.2618;1.624,-2.3308,7.3972;2.1167,-2.1228,9.0824;2.2663,-.3273,7.9066;3.3336,-.4972,7.6842;1.8171,.1563,7.0231;2.2085,.39,8.7492;-3.8405,-2.3463,6.0845;-4.4034,-2.4266,7.0572;-3.2137,-.2992,7.0096;-3.1283,.7754,6.8061;-5.5645,2.3749,7.9923;-5.3608,2.0136,6.9686;-5.3602,3.4585,8.0027;-6.6429,2.2348,8.1894;-4.7104,1.6502,9.0317;-3.6426,1.7786,8.7835;-4.8474,2.1346,10.0127;-5.0269,.1632,9.1971;-6.0393,.0564,9.6391;-4.3382,-.3165,9.9133;-5.09,-.7002,7.9522;-5.0614,-1.9624,8.0999;-5.7262,-.2819,7.1413;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263876827905</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007673900185 0.001576738007 0.030461735783 0.008421359360</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114552126 -0.004704201 0.000193941 0.000697072 0.001639575 0.002034069 0.002566718 0.003118282 0.005212400 0.005464022 0.006832983 0.007245520 0.007810168 0.008803316 0.009359334 0.010293686 0.011269080 0.011752940 0.013063597 0.014550700 0.016565442 0.019540760 0.021901491 0.022693456 0.024512223 0.028007189 0.028836412 0.031847437 0.033748287 0.038233215 0.041603623 0.043207736 0.045543689 0.046645150 0.049070867 0.050834948 0.052185208 0.053936023 0.055816313 0.056993448 0.058442074 0.061223052 0.062257778 0.063601712 0.066109729 0.068439455 0.071931358 0.072396567 0.074360517 0.077054789 0.078662439 0.081158521 0.083081253 0.084358874 0.089577319 0.092169271 0.095506598 0.099088638 0.105632766 0.109322683 0.110612111 0.113898560 0.114577999 0.117951256 0.119950553 0.120479952 0.122768957 0.127115797 0.132856340 0.135981042 0.139470143 0.140822011 0.146465950 0.149616253 0.160560113 0.166306973 0.171239736 0.180551298 0.189473010 0.194074569 0.198654469 0.204709168 0.209822853 0.218308687 0.226904195 0.228758541 0.240853928 0.253653354 0.263534472 0.277433386 0.292307464 0.300572773 0.314824673 0.338656400 0.367988951 0.406169215 0.410436247 0.469948082 0.530744103 0.545790273 0.581582000 0.637393897 0.656594435 0.673817655 0.704956778 0.771164937 0.772409192 0.781954524 0.784140015 0.798511810 0.805801094 0.811320459 0.817426881 0.830151530 0.833509444 0.843074071 0.865085036 0.879600505 0.888909791 0.905567818 0.906488249 0.910525648 0.915054523 0.916850818 0.920500637 0.939724045 0.953455498 0.966591455 0.978813546 0.991645749 1.029979412 1.044090464 1.075848707 1.098126427 1.299940876</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="-3.86572994" y3="-1.53332312" z3="0.89058397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.77053582" y3="-1.48606244" z3="0.75322071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.33474478" y3="-1.1419271" z3="-0.02822198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.14233959" y3="-2.59512472" z3="0.98601405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.30307603" y3="-0.7393405" z3="2.11939049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.40536775" y3="-0.77712318" z3="2.20850977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04160808" y3="0.32826512" z3="1.9833313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68088535" y3="-1.25632396" z3="3.4160695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57694719" y3="-1.20302752" z3="3.34572427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9334178" y3="-2.32019821" z3="3.55503301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.15128977" y3="-0.47957888" z3="4.65261731">
                           <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="-3.85277467" y3="0.5830221" z3="4.58722631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.656132" y3="-1.08006339" z3="5.9438037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.281848" y3="-0.84285947" z3="8.07015138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64394261" y3="-1.82055871" z3="8.42763013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28981022" y3="-0.1691894" z3="8.94524243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83696634" y3="-0.97547915" z3="7.57883054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49386347" y3="0.00604266" z3="7.20088087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80734276" y3="-1.67174355" z3="6.71892249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10146341" y3="-1.47652441" z3="8.67665405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27640757" y3="-2.44612902" z3="9.04582796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.05118718" y3="-0.78318686" z3="9.54123876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56314874" y3="-1.64115028" z3="8.25032861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.61330882" y3="-2.33792013" z3="7.39637131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11382824" y3="-2.13185992" z3="9.07727524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26721391" y3="-0.33266521" z3="7.89184291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.33718751" y3="-0.50098552" z3="7.67082599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.8199819" y3="0.14683686" z3="7.00214724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21102628" y3="0.38962562" z3="8.72370474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.845402" y3="-2.3509234" z3="6.09690309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.40650315" y3="-2.42957058" z3="7.07282275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21825978" y3="-0.30157366" z3="7.01492391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1339471" y3="0.76959053" z3="6.80561992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.56740017" y3="2.37095448" z3="7.97970279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36254211" y3="2.00476124" z3="6.9581306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.36514117" y3="3.45713982" z3="7.98890809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.64406911" y3="2.22904952" z3="8.17828409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.71345221" y3="1.65373544" z3="9.02341083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.64440752" y3="1.78239305" z3="8.77843236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.85482917" y3="2.14321954" z3="10.00372352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0278979" y3="0.16818452" z3="9.19785379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03774613" y3="0.06263644" z3="9.64289518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33685766" y3="-0.30442662" z3="9.91380615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.0899784" y3="-0.70081375" z3="7.96028485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05513347" y3="-1.96179414" z3="8.11407849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.73040773" y3="-0.29245869" z3="7.15101419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.8657,-1.5333,.8906;-2.7705,-1.4861,.7532;-4.3347,-1.1419,-.0282;-4.1423,-2.5951,.986;-4.3031,-.7393,2.1194;-5.4054,-.7771,2.2085;-4.0416,.3283,1.9833;-3.6809,-1.2563,3.4161;-2.5769,-1.203,3.3457;-3.9334,-2.3202,3.555;-4.1513,-.4796,4.6526;-5.2568,-.5122,4.6834;-3.8528,.583,4.5872;-3.6561,-1.0801,5.9438;-2.2818,-.8429,8.0702;-2.6439,-1.8206,8.4276;-2.2898,-.1692,8.9452;-.837,-.9755,7.5788;-.4939,.006,7.2009;-.8073,-1.6717,6.7189;.1015,-1.4765,8.6767;-.2764,-2.4461,9.0458;.0512,-.7832,9.5412;1.5631,-1.6412,8.2503;1.6133,-2.3379,7.3964;2.1138,-2.1319,9.0773;2.2672,-.3327,7.8918;3.3372,-.501,7.6708;1.82,.1468,7.0021;2.211,.3896,8.7237;-3.8454,-2.3509,6.0969;-4.4065,-2.4296,7.0728;-3.2183,-.3016,7.0149;-3.1339,.7696,6.8056;-5.5674,2.371,7.9797;-5.3625,2.0048,6.9581;-5.3651,3.4571,7.9889;-6.6441,2.229,8.1783;-4.7135,1.6537,9.0234;-3.6444,1.7824,8.7784;-4.8548,2.1432,10.0037;-5.0279,.1682,9.1979;-6.0377,.0626,9.6429;-4.3369,-.3044,9.9138;-5.09,-.7008,7.9603;-5.0551,-1.9618,8.1141;-5.7304,-.2925,7.151;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263944156564</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006617322319 0.001406620658 0.024724822332 0.008421820464</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114687423 -0.003935053 0.000196120 0.000696199 0.001648120 0.002078509 0.002610394 0.003119145 0.005210029 0.005467863 0.006902136 0.007266579 0.007898200 0.008805854 0.009369239 0.010294644 0.011271474 0.012022102 0.013063623 0.014561836 0.016641941 0.019539463 0.021907480 0.022862732 0.024515801 0.028012659 0.028919595 0.031849900 0.033872491 0.038415668 0.041647959 0.043205399 0.045558124 0.046989212 0.049103960 0.050835846 0.052256560 0.053938464 0.055861334 0.056993474 0.059199989 0.061275392 0.062348273 0.063648006 0.066112919 0.068440652 0.072004706 0.072574279 0.074395575 0.077062806 0.078663572 0.081355595 0.083129073 0.084480260 0.089721135 0.092225349 0.095589227 0.099588477 0.105671320 0.109359382 0.110743161 0.113954388 0.114593750 0.117965770 0.120033893 0.120641616 0.122821579 0.127220996 0.133085605 0.135984628 0.139518842 0.140851011 0.146497738 0.150032678 0.160718368 0.166517061 0.171287695 0.180544365 0.189477415 0.194356020 0.198667566 0.204709744 0.209855569 0.218522438 0.226926692 0.228759939 0.241073883 0.255013656 0.263553335 0.277593342 0.292981881 0.300583490 0.314957281 0.339412248 0.368322544 0.406691248 0.410450713 0.470325788 0.530989954 0.545876390 0.581686346 0.637391553 0.656656483 0.674075591 0.705097317 0.771378087 0.772436277 0.782005076 0.784328130 0.798510551 0.805856556 0.811441186 0.817983446 0.830223515 0.833573231 0.846493113 0.865675568 0.880119896 0.889672995 0.905939578 0.906602205 0.910546021 0.915177972 0.916898224 0.920708068 0.941716994 0.953635582 0.966692936 0.981058031 0.992328533 1.029983115 1.045508343 1.075937134 1.098284277 1.299973910</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="-3.84659693" y3="-1.51995573" z3="0.89636912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.75072738" y3="-1.46788132" z3="0.76982619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.31140263" y3="-1.1277315" z3="-0.0235298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.12366715" y3="-2.5877558" z3="0.98529039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.29707169" y3="-0.73572666" z3="2.12530058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.39934341" y3="-0.782332" z3="2.20755238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04523265" y3="0.33272233" z3="1.9968315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.67781071" y3="-1.25184551" z3="3.42358405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57631248" y3="-1.19056746" z3="3.36071837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.92650224" y3="-2.31946383" z3="3.55915922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.15943738" y3="-0.48495495" z3="4.6563076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.27020666" y3="-0.52596092" z3="4.68689523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.87363375" y3="0.57854257" z3="4.59263431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66470562" y3="-1.08220613" z3="5.94765692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28212409" y3="-0.84292661" z3="8.07412556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64323416" y3="-1.82075467" z3="8.43400346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28997622" y3="-0.16672651" z3="8.94785556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8366953" y3="-0.9752062" z3="7.57969631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49426053" y3="0.00417589" z3="7.19938677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81054185" y3="-1.67255193" z3="6.72185829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10422305" y3="-1.47684087" z3="8.67688625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27602468" y3="-2.44968204" z3="9.04601385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.06213453" y3="-0.78267311" z3="9.53677943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56315756" y3="-1.64623536" z3="8.24508726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.61366047" y3="-2.34754659" z3="7.38831342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11968019" y3="-2.1278152" z3="9.06580315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26501547" y3="-0.33998166" z3="7.87441544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.32704773" y3="-0.51612723" z3="7.64610117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.81144501" y3="0.13505362" z3="6.98948616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21232837" y3="0.38596775" z3="8.70862732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85172072" y3="-2.35436815" z3="6.10153615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.40837485" y3="-2.43566363" z3="7.07980004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22123967" y3="-0.30473312" z3="7.01969188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13673457" y3="0.77146537" z3="6.81476817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.57134055" y3="2.36766799" z3="7.96779186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36299677" y3="1.99394498" z3="6.95028833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.37253828" y3="3.45129698" z3="7.96479495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.65026624" y3="2.2242703" z3="8.16200165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.71820449" y3="1.65938341" z3="9.01874833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.65036563" y3="1.78883864" z3="8.77323836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.86298272" y3="2.15341753" z3="9.99667641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.02791407" y3="0.17355801" z3="9.20279177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03626073" y3="0.06882848" z3="9.6508058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3334826" y3="-0.29150622" z3="9.9199391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.09028812" y3="-0.70253041" z3="7.97020944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05412934" y3="-1.96438243" z3="8.12641084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.73182954" y3="-0.29516281" z3="7.15682329">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.8466,-1.52,.8964;-2.7507,-1.4679,.7698;-4.3114,-1.1277,-.0235;-4.1237,-2.5878,.9853;-4.2971,-.7357,2.1253;-5.3993,-.7823,2.2076;-4.0452,.3327,1.9968;-3.6778,-1.2518,3.4236;-2.5763,-1.1906,3.3607;-3.9265,-2.3195,3.5592;-4.1594,-.485,4.6563;-5.2702,-.526,4.6869;-3.8736,.5785,4.5926;-3.6647,-1.0822,5.9477;-2.2821,-.8429,8.0741;-2.6432,-1.8208,8.434;-2.29,-.1667,8.9479;-.8367,-.9752,7.5797;-.4943,.0042,7.1994;-.8105,-1.6726,6.7219;.1042,-1.4768,8.6769;-.276,-2.4497,9.046;.0621,-.7827,9.5368;1.5632,-1.6462,8.2451;1.6137,-2.3475,7.3883;2.1197,-2.1278,9.0658;2.265,-.34,7.8744;3.327,-.5161,7.6461;1.8114,.1351,6.9895;2.2123,.386,8.7086;-3.8517,-2.3544,6.1015;-4.4084,-2.4357,7.0798;-3.2212,-.3047,7.0197;-3.1367,.7715,6.8148;-5.5713,2.3677,7.9678;-5.363,1.9939,6.9503;-5.3725,3.4513,7.9648;-6.6503,2.2243,8.162;-4.7182,1.6594,9.0187;-3.6504,1.7888,8.7732;-4.863,2.1534,9.9967;-5.0279,.1736,9.2028;-6.0363,.0688,9.6508;-4.3335,-.2915,9.9199;-5.0903,-.7025,7.9702;-5.0541,-1.9644,8.1264;-5.7318,-.2952,7.1568;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263987240737</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007425812463 0.001376163604 0.026919653561 0.008421519947</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114631782 -0.003733801 0.000195360 0.000710330 0.001654974 0.002077283 0.002653614 0.003132968 0.005211594 0.005551118 0.006964859 0.007264683 0.008029195 0.008874166 0.009368340 0.010296961 0.011270898 0.012198338 0.013106988 0.014643944 0.016738749 0.019541493 0.021913348 0.023031457 0.024512877 0.028024354 0.028973313 0.031877906 0.034001238 0.038445406 0.041668144 0.043218139 0.045557256 0.047104254 0.049107525 0.050857013 0.052517830 0.053976143 0.055867331 0.057033771 0.059818823 0.061425420 0.062351326 0.063699153 0.066114988 0.068446253 0.072030329 0.072827244 0.074494397 0.077061498 0.078664804 0.081712316 0.083168880 0.084518572 0.089815748 0.092355589 0.095584542 0.099758407 0.105773716 0.109381486 0.110853566 0.114007477 0.114597268 0.118032253 0.120217625 0.120945462 0.122820428 0.127332925 0.133268534 0.136002991 0.139583273 0.140859857 0.146500152 0.150708159 0.161047159 0.166730907 0.171402922 0.180623806 0.189491474 0.194651697 0.198676707 0.204747263 0.209865335 0.218606783 0.226953301 0.228812960 0.241230101 0.255552679 0.263664957 0.277617782 0.293232859 0.300656089 0.315447020 0.339711903 0.368316790 0.406825878 0.410516605 0.470411915 0.531340147 0.545928841 0.581703037 0.637487132 0.656845948 0.674531289 0.705145444 0.772172362 0.772561769 0.782059331 0.784437429 0.798719220 0.805874427 0.811501509 0.818550472 0.830253521 0.833573876 0.850737609 0.866776725 0.880473589 0.890451629 0.906047739 0.907255924 0.910618183 0.915231674 0.916909293 0.921042379 0.943089137 0.953659475 0.966889043 0.982193608 0.992618497 1.030020940 1.046218669 1.076046481 1.098334635 1.300175846</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="-3.8285092" y3="-1.50931168" z3="0.90084508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73220845" y3="-1.44870267" z3="0.77987578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.29247499" y3="-1.11449098" z3="-0.02056565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.0967475" y3="-2.57625742" z3="0.98111405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.29115714" y3="-0.73306005" z3="2.13254052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.3935334" y3="-0.78729454" z3="2.20769037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04431893" y3="0.33894913" z3="2.00947999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.67576813" y3="-1.25131992" z3="3.43143832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57216915" y3="-1.18346193" z3="3.37297711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.91714133" y3="-2.32001773" z3="3.56145248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16838284" y3="-0.48940083" z3="4.66777171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.27357907" y3="-0.54466318" z3="4.69395312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.89316444" y3="0.57596961" z3="4.60595434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66846367" y3="-1.08471267" z3="5.95836128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28190364" y3="-0.84127998" z3="8.07687918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64314767" y3="-1.81898719" z3="8.43866463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28631155" y3="-0.16419636" z3="8.94998657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83999124" y3="-0.97761789" z3="7.57845404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49674884" y3="0.00200711" z3="7.19680991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81657998" y3="-1.6753438" z3="6.71981073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10454018" y3="-1.47911051" z3="8.67059083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27370015" y3="-2.44530895" z3="9.04627017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.06414981" y3="-0.78341356" z3="9.53503144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56184" y3="-1.65114719" z3="8.23343186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.60385917" y3="-2.35443442" z3="7.38154116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11873084" y3="-2.13692729" z3="9.05800914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26472361" y3="-0.34846047" z3="7.85722225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.33420955" y3="-0.52065955" z3="7.63115464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.8126984" y3="0.1251884" z3="6.96642819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21527238" y3="0.38137142" z3="8.68473701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85731439" y3="-2.35574495" z3="6.11540575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.40977811" y3="-2.43385445" z3="7.09347643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22224808" y3="-0.30382011" z3="7.02255604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.138729" y3="0.7656066" z3="6.80878242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.57736689" y3="2.36246563" z3="7.9565787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3651922" y3="1.98341036" z3="6.94127326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.38099052" y3="3.44894251" z3="7.95005265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.65468364" y3="2.2177495" z3="8.15140099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.72406149" y3="1.66496842" z3="9.01486616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.65470823" y3="1.79543191" z3="8.77160725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.87110532" y3="2.16715158" z3="9.98631557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03163971" y3="0.17967989" z3="9.20723814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04175404" y3="0.07324143" z3="9.65453944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33762316" y3="-0.28472014" z3="9.92917568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.09357265" y3="-0.70197941" z3="7.977171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05320478" y3="-1.96005901" z3="8.14177791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.73753444" y3="-0.30303739" z3="7.16522417">
                           <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 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.8285,-1.5093,.9008;-2.7322,-1.4487,.7799;-4.2925,-1.1145,-.0206;-4.0967,-2.5763,.9811;-4.2912,-.7331,2.1325;-5.3935,-.7873,2.2077;-4.0443,.3389,2.0095;-3.6758,-1.2513,3.4314;-2.5722,-1.1835,3.373;-3.9171,-2.32,3.5615;-4.1684,-.4894,4.6678;-5.2736,-.5447,4.694;-3.8932,.576,4.606;-3.6685,-1.0847,5.9584;-2.2819,-.8413,8.0769;-2.6431,-1.819,8.4387;-2.2863,-.1642,8.95;-.84,-.9776,7.5785;-.4967,.002,7.1968;-.8166,-1.6753,6.7198;.1045,-1.4791,8.6706;-.2737,-2.4453,9.0463;.0641,-.7834,9.535;1.5618,-1.6511,8.2334;1.6039,-2.3544,7.3815;2.1187,-2.1369,9.058;2.2647,-.3485,7.8572;3.3342,-.5207,7.6312;1.8127,.1252,6.9664;2.2153,.3814,8.6847;-3.8573,-2.3557,6.1154;-4.4098,-2.4339,7.0935;-3.2222,-.3038,7.0226;-3.1387,.7656,6.8088;-5.5774,2.3625,7.9566;-5.3652,1.9834,6.9413;-5.381,3.4489,7.9501;-6.6547,2.2177,8.1514;-4.7241,1.665,9.0149;-3.6547,1.7954,8.7716;-4.8711,2.1672,9.9863;-5.0316,.1797,9.2072;-6.0418,.0732,9.6545;-4.3376,-.2847,9.9292;-5.0936,-.702,7.9772;-5.0532,-1.9601,8.1418;-5.7375,-.303,7.1652;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264039096569</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006995896137 0.001216786005 0.027030455723 0.008421865398</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114730443 -0.003029272 0.000194811 0.000730071 0.001658461 0.002087347 0.002662194 0.003141573 0.005210674 0.005618866 0.007013185 0.007265211 0.008086136 0.008920470 0.009432334 0.010297542 0.011269999 0.012211806 0.013191772 0.014745084 0.016741468 0.019541223 0.021929633 0.023129636 0.024531123 0.028034040 0.028978557 0.031895120 0.034021401 0.038449729 0.041679089 0.043243902 0.045578107 0.047145490 0.049107422 0.050878226 0.052750608 0.054039958 0.055869637 0.057177795 0.060161176 0.061569643 0.062426009 0.063720200 0.066121638 0.068450117 0.072050358 0.073012624 0.074558392 0.077060774 0.078673472 0.081988861 0.083450779 0.084515720 0.089886904 0.092389121 0.095584677 0.099813982 0.105853585 0.109502949 0.110870105 0.114011702 0.114603811 0.118161275 0.120482834 0.121471429 0.122870975 0.127555356 0.133499238 0.136005316 0.139650692 0.140885340 0.146500338 0.151436811 0.161550571 0.166872513 0.171730713 0.180854918 0.189492167 0.194866183 0.198728844 0.204825746 0.209884001 0.218684610 0.226951950 0.228844494 0.241290458 0.255734424 0.263798331 0.277620900 0.293264915 0.300799854 0.315807092 0.339763497 0.368436916 0.406835815 0.410722102 0.470412950 0.531765508 0.545971753 0.581704501 0.637740842 0.657023784 0.675284913 0.705168770 0.772273925 0.773034603 0.782109532 0.784601159 0.798901703 0.805951032 0.811506542 0.819130324 0.830332289 0.833577730 0.854952232 0.867817649 0.880585697 0.890886331 0.906046961 0.907726297 0.911051060 0.915272869 0.916948078 0.921115214 0.944143911 0.953667427 0.967299994 0.982426617 0.992619939 1.030189126 1.046664570 1.076048564 1.098344746 1.300568910</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="-3.80848672" y3="-1.49780886" z3="0.90756973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.71112372" y3="-1.43049296" z3="0.79421298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.26544453" y3="-1.10356426" z3="-0.0154063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.07247789" y3="-2.56840651" z3="0.98366393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2849032" y3="-0.7301729" z3="2.13760178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.38798765" y3="-0.79319302" z3="2.20742487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04544807" y3="0.34378915" z3="2.02017164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.67304919" y3="-1.24821453" z3="3.43902624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57107227" y3="-1.17226753" z3="3.38809412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.90823595" y3="-2.31947666" z3="3.5630228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17734923" y3="-0.49647885" z3="4.67301182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.2853842" y3="-0.55926775" z3="4.69537689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.90784746" y3="0.57397212" z3="4.61700996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.67547491" y3="-1.0897577" z3="5.96346716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28304186" y3="-0.84045901" z3="8.07982091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64197402" y3="-1.81464322" z3="8.44745185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28502172" y3="-0.16018378" z3="8.94995208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8418261" y3="-0.9773792" z3="7.57690517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49957356" y3="0.00082292" z3="7.1930451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82257612" y3="-1.67584201" z3="6.7195586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10521936" y3="-1.47973933" z3="8.66842923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27728775" y3="-2.4508292" z3="9.04279094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.07412478" y3="-0.78261484" z3="9.52457746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56040644" y3="-1.65739608" z3="8.22511501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.59897745" y3="-2.36440454" z3="7.37539898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12102754" y3="-2.1357792" z3="9.04645583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26573507" y3="-0.35549999" z3="7.84056894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.32735263" y3="-0.53513024" z3="7.6087444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80915648" y3="0.11135873" z3="6.95245247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21955638" y3="0.37781621" z3="8.66703838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86275323" y3="-2.36056294" z3="6.12285511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41088121" y3="-2.43484993" z3="7.10600014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22691494" y3="-0.30648611" z3="7.02899232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1435325" y3="0.76755493" z3="6.81736695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.5846424" y3="2.36056694" z3="7.94765288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37190049" y3="1.97734357" z3="6.93414396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.39213688" y3="3.44700753" z3="7.93537483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.66200871" y3="2.21262501" z3="8.14232974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.72998464" y3="1.66964992" z3="9.0088198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.66150457" y3="1.80298103" z3="8.76520839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.88036358" y3="2.17560869" z3="9.97980235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03184668" y3="0.18411795" z3="9.21030943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03746625" y3="0.07995493" z3="9.66321989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33188328" y3="-0.26836664" z3="9.92817892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.0941765" y3="-0.70398337" z3="7.98618344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05065121" y3="-1.96471203" z3="8.15297727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.74080697" y3="-0.30786913" z3="7.17338346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.8085,-1.4978,.9076;-2.7111,-1.4305,.7942;-4.2654,-1.1036,-.0154;-4.0725,-2.5684,.9837;-4.2849,-.7302,2.1376;-5.388,-.7932,2.2074;-4.0454,.3438,2.0202;-3.673,-1.2482,3.439;-2.5711,-1.1723,3.3881;-3.9082,-2.3195,3.563;-4.1773,-.4965,4.673;-5.2854,-.5593,4.6954;-3.9078,.574,4.617;-3.6755,-1.0898,5.9635;-2.283,-.8405,8.0798;-2.642,-1.8146,8.4475;-2.285,-.1602,8.95;-.8418,-.9774,7.5769;-.4996,.0008,7.193;-.8226,-1.6758,6.7196;.1052,-1.4797,8.6684;-.2773,-2.4508,9.0428;.0741,-.7826,9.5246;1.5604,-1.6574,8.2251;1.599,-2.3644,7.3754;2.121,-2.1358,9.0465;2.2657,-.3555,7.8406;3.3274,-.5351,7.6087;1.8092,.1114,6.9525;2.2196,.3778,8.667;-3.8628,-2.3606,6.1229;-4.4109,-2.4348,7.106;-3.2269,-.3065,7.029;-3.1435,.7676,6.8174;-5.5846,2.3606,7.9477;-5.3719,1.9773,6.9341;-5.3921,3.447,7.9354;-6.662,2.2126,8.1423;-4.73,1.6696,9.0088;-3.6615,1.803,8.7652;-4.8804,2.1756,9.9798;-5.0318,.1841,9.2103;-6.0375,.08,9.6632;-4.3319,-.2684,9.9282;-5.0942,-.704,7.9862;-5.0507,-1.9647,8.153;-5.7408,-.3079,7.1734;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264079644678</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007002210959 0.001166268580 0.026589279083 0.008421911341</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114709572 -0.003041492 0.000194293 0.000732207 0.001664994 0.002087831 0.002675703 0.003144791 0.005227339 0.005623671 0.007006289 0.007263971 0.008095997 0.008920966 0.009435932 0.010319082 0.011268102 0.012212625 0.013231906 0.014812841 0.016796529 0.019549765 0.021945537 0.023135100 0.024561383 0.028041461 0.028977474 0.031894211 0.034046095 0.038508848 0.041696078 0.043260049 0.045621949 0.047215199 0.049110740 0.050903333 0.052883276 0.054089214 0.055870004 0.057272922 0.060270787 0.061596641 0.062583009 0.063722552 0.066149062 0.068466614 0.072054144 0.073076134 0.074584859 0.077061356 0.078690516 0.082018517 0.084148944 0.084729348 0.089905811 0.092388261 0.095587519 0.099809756 0.105851250 0.109641059 0.110874289 0.114019911 0.114604689 0.118270960 0.120671242 0.122119026 0.123114390 0.127900160 0.133872522 0.136017290 0.139736182 0.140894267 0.146502980 0.151774145 0.162224849 0.166908087 0.172346016 0.181117899 0.189540528 0.194890421 0.198727270 0.204951158 0.210053106 0.218765276 0.226969518 0.228884283 0.241289353 0.255773128 0.263930048 0.277624642 0.293313020 0.300940050 0.315842427 0.339919926 0.368642725 0.406869520 0.410827491 0.470426697 0.532099260 0.546008527 0.581704833 0.638137877 0.657269892 0.675996229 0.705172012 0.772350149 0.773172686 0.782192415 0.784707242 0.798917887 0.806047861 0.811506643 0.819555058 0.830354405 0.833591558 0.858912961 0.868448671 0.880612135 0.891258219 0.906050117 0.907846421 0.911701896 0.915306878 0.917003874 0.921123592 0.944577183 0.953712786 0.968017040 0.982428838 0.992765862 1.030648637 1.046815473 1.076191494 1.098352280 1.300859458</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="-3.78918565" y3="-1.48709985" z3="0.91388858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.69294876" y3="-1.4123207" z3="0.81056608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.24338007" y3="-1.08903633" z3="-0.00986288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.04588861" y3="-2.55861131" z3="0.98192167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.27840923" y3="-0.72746814" z3="2.14457857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.38010653" y3="-0.7991479" z3="2.20612127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04760869" y3="0.34802497" z3="2.03412759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6691649" y3="-1.24679166" z3="3.44644176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56673132" y3="-1.16355796" z3="3.40093665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.89870502" y3="-2.32016557" z3="3.56700636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18505873" y3="-0.49900715" z3="4.68112886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.29094272" y3="-0.57377219" z3="4.70012426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.92863588" y3="0.57061091" z3="4.62471034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68194404" y3="-1.09109824" z3="5.97159805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28404127" y3="-0.84073081" z3="8.08414049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64442026" y3="-1.81797986" z3="8.4511563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28340153" y3="-0.1596932" z3="8.95469745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.84478704" y3="-0.97919489" z3="7.57604127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50292824" y3="-0.00091094" z3="7.19063546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82832824" y3="-1.67836109" z3="6.71883297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10627118" y3="-1.48048042" z3="8.66215991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27257441" y3="-2.44125461" z3="9.0458385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.07308424" y3="-0.78113903" z3="9.52735236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5594055" y3="-1.66136445" z3="8.21556839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.59339014" y3="-2.37161128" z3="7.3666588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12208344" y3="-2.14189661" z3="9.03782469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26434119" y3="-0.36608238" z3="7.8217865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.32740198" y3="-0.54883325" z3="7.58663885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80519554" y3="0.10400027" z3="6.93310862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.22724181" y3="0.36980021" z3="8.64545116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8671444" y3="-2.36247446" z3="6.13189643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4141072" y3="-2.43986528" z3="7.11744826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23134819" y3="-0.30696163" z3="7.03423128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14951708" y3="0.76423477" z3="6.81911212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.59311495" y3="2.3575446" z3="7.93955333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37902895" y3="1.96889239" z3="6.92873835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.4047302" y3="3.44373564" z3="7.9192206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.67030716" y3="2.20745771" z3="8.13490339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.73424936" y3="1.67638" z3="9.00329865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.66769738" y3="1.81028791" z3="8.755849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.88287442" y3="2.18779411" z3="9.96993177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03107389" y3="0.1911378" z3="9.21208922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03810296" y3="0.08286816" z3="9.6657337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33025238" y3="-0.26063839" z3="9.93520692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.0923767" y3="-0.70319602" z3="7.99105838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04866761" y3="-1.96004315" z3="8.16758429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.74211506" y3="-0.31264341" z3="7.17831729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.7892,-1.4871,.9139;-2.6929,-1.4123,.8106;-4.2434,-1.089,-.0099;-4.0459,-2.5586,.9819;-4.2784,-.7275,2.1446;-5.3801,-.7991,2.2061;-4.0476,.348,2.0341;-3.6692,-1.2468,3.4464;-2.5667,-1.1636,3.4009;-3.8987,-2.3202,3.567;-4.1851,-.499,4.6811;-5.2909,-.5738,4.7001;-3.9286,.5706,4.6247;-3.6819,-1.0911,5.9716;-2.284,-.8407,8.0841;-2.6444,-1.818,8.4512;-2.2834,-.1597,8.9547;-.8448,-.9792,7.576;-.5029,-.0009,7.1906;-.8283,-1.6784,6.7188;.1063,-1.4805,8.6622;-.2726,-2.4413,9.0458;.0731,-.7811,9.5274;1.5594,-1.6614,8.2156;1.5934,-2.3716,7.3667;2.1221,-2.1419,9.0378;2.2643,-.3661,7.8218;3.3274,-.5488,7.5866;1.8052,.104,6.9331;2.2272,.3698,8.6455;-3.8671,-2.3625,6.1319;-4.4141,-2.4399,7.1174;-3.2313,-.307,7.0342;-3.1495,.7642,6.8191;-5.5931,2.3575,7.9396;-5.379,1.9689,6.9287;-5.4047,3.4437,7.9192;-6.6703,2.2075,8.1349;-4.7342,1.6764,9.0033;-3.6677,1.8103,8.7558;-4.8829,2.1878,9.9699;-5.0311,.1911,9.2121;-6.0381,.0829,9.6657;-4.3303,-.2606,9.9352;-5.0924,-.7032,7.9911;-5.0487,-1.96,8.1676;-5.7421,-.3126,7.1783;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264102327284</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005866323446 0.001328604790 0.026302864998 0.008421693492</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114770865 -0.004267221 0.000193909 0.000760990 0.001738448 0.002115113 0.002687526 0.003150865 0.005233718 0.005626287 0.007105617 0.007266232 0.008096885 0.008970328 0.009442343 0.010420247 0.011271589 0.012234292 0.013235879 0.014855002 0.017034995 0.019578586 0.021950692 0.023140841 0.024574818 0.028079221 0.028977606 0.031934537 0.034289180 0.038549547 0.041712272 0.043259747 0.045663849 0.047322352 0.049115675 0.050907625 0.052941055 0.054167841 0.055885414 0.057291799 0.060268091 0.061600941 0.062715796 0.063799825 0.066145119 0.068471500 0.072062297 0.073101543 0.074582407 0.077060361 0.078716470 0.082023783 0.084355013 0.086048849 0.089908052 0.092455054 0.095586845 0.099892878 0.105900748 0.109796330 0.110888460 0.114051362 0.114605716 0.118381814 0.120727863 0.122467326 0.123587203 0.128289687 0.134436864 0.136105486 0.139757883 0.140933351 0.146539042 0.151867706 0.163239644 0.166943345 0.173548784 0.181418082 0.189794069 0.194908972 0.198777187 0.204969707 0.210292770 0.218799848 0.227134178 0.229003783 0.241296401 0.255788358 0.264015922 0.277639410 0.293358874 0.300940638 0.315853135 0.340066472 0.368796923 0.407051430 0.410839904 0.470428405 0.532187520 0.546027284 0.581706728 0.638721045 0.657603838 0.676819825 0.705313455 0.772393676 0.773275463 0.782324529 0.784729682 0.799125585 0.806140179 0.811526638 0.819646497 0.830365934 0.833640079 0.861782314 0.869460456 0.880656473 0.891541920 0.906055711 0.907894920 0.911971298 0.915770609 0.917361079 0.921854423 0.944742810 0.953798083 0.968959129 0.982676226 0.992958250 1.030939774 1.046904194 1.077061629 1.098374853 1.301116894</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="-3.76921077" y3="-1.47700905" z3="0.91875126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.67105997" y3="-1.39479944" z3="0.81928903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.2228863" y3="-1.07963478" z3="-0.0060567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.01958574" y3="-2.55080632" z3="0.97985429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26988516" y3="-0.72698164" z3="2.15072416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.37240627" y3="-0.80702867" z3="2.20764777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04489105" y3="0.35181117" z3="2.0431901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66589063" y3="-1.24426835" z3="3.45477643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56440619" y3="-1.15171489" z3="3.41443968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.88625006" y3="-2.31852195" z3="3.57153477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19340535" y3="-0.50601422" z3="4.68833015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.29844006" y3="-0.59012515" z3="4.70309532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.94236433" y3="0.56855959" z3="4.63556048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68723012" y3="-1.09474488" z3="5.97888399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28490557" y3="-0.83674742" z3="8.08583067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64300787" y3="-1.80801801" z3="8.46039148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2813123" y3="-0.15214041" z3="8.95220709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.84635046" y3="-0.97781404" z3="7.57583255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50379634" y3="-0.00051251" z3="7.18854235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83334099" y3="-1.67759447" z3="6.71850674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10714128" y3="-1.48029585" z3="8.66255432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27779425" y3="-2.45092035" z3="9.04239366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.09030509" y3="-0.77969474" z3="9.5112398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55562966" y3="-1.66943281" z3="8.20488166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.58109216" y3="-2.38158213" z3="7.36050111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.1216256" y3="-2.1477555" z3="9.02407712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26355752" y3="-0.37344159" z3="7.80533421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.32729214" y3="-0.55541871" z3="7.56805101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80341316" y3="0.08731527" z3="6.91570399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.22533603" y3="0.36687016" z3="8.62529724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87264912" y3="-2.36486598" z3="6.14349905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41589675" y3="-2.43784194" z3="7.13006272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23289322" y3="-0.30761927" z3="7.03545528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15172001" y3="0.76257467" z3="6.81635574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.60069136" y3="2.35397782" z3="7.93118304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38538056" y3="1.96284206" z3="6.92107578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.41593862" y3="3.44226646" z3="7.90919369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.67656927" y3="2.2001558" z3="8.12859674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.74034949" y3="1.68007243" z3="8.99953895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.67120412" y3="1.81639157" z3="8.75439317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.89205943" y3="2.19585251" z3="9.96487321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03483843" y3="0.19566434" z3="9.21777808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03951071" y3="0.09025589" z3="9.67388219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.33122861" y3="-0.24864448" z3="9.93972863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.09778498" y3="-0.70284197" z3="8.00261718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0477889" y3="-1.96230653" z3="8.17827019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.74795329" y3="-0.31813441" z3="7.18748248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.7692,-1.477,.9188;-2.6711,-1.3948,.8193;-4.2229,-1.0796,-.0061;-4.0196,-2.5508,.9799;-4.2699,-.727,2.1507;-5.3724,-.807,2.2076;-4.0449,.3518,2.0432;-3.6659,-1.2443,3.4548;-2.5644,-1.1517,3.4144;-3.8863,-2.3185,3.5715;-4.1934,-.506,4.6883;-5.2984,-.5901,4.7031;-3.9424,.5686,4.6356;-3.6872,-1.0947,5.9789;-2.2849,-.8367,8.0858;-2.643,-1.808,8.4604;-2.2813,-.1521,8.9522;-.8464,-.9778,7.5758;-.5038,-.0005,7.1885;-.8333,-1.6776,6.7185;.1071,-1.4803,8.6626;-.2778,-2.4509,9.0424;.0903,-.7797,9.5112;1.5556,-1.6694,8.2049;1.5811,-2.3816,7.3605;2.1216,-2.1478,9.0241;2.2636,-.3734,7.8053;3.3273,-.5554,7.5681;1.8034,.0873,6.9157;2.2253,.3669,8.6253;-3.8726,-2.3649,6.1435;-4.4159,-2.4378,7.1301;-3.2329,-.3076,7.0355;-3.1517,.7626,6.8164;-5.6007,2.354,7.9312;-5.3854,1.9628,6.9211;-5.4159,3.4423,7.9092;-6.6766,2.2002,8.1286;-4.7403,1.6801,8.9995;-3.6712,1.8164,8.7544;-4.8921,2.1959,9.9649;-5.0348,.1957,9.2178;-6.0395,.0903,9.6739;-4.3312,-.2486,9.9397;-5.0978,-.7028,8.0026;-5.0478,-1.9623,8.1783;-5.748,-.3181,7.1875;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264104903782</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008632360208 0.001684282685 0.026724985022 0.008421499586</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114833738 -0.005720900 0.000194208 0.000759571 0.001745308 0.002123956 0.002688069 0.003154060 0.005257768 0.005627605 0.007258014 0.007344380 0.008115121 0.008993426 0.009442713 0.010527426 0.011314729 0.012245298 0.013347638 0.014873952 0.017166225 0.019582050 0.022051173 0.023167604 0.024577466 0.028164331 0.028983761 0.032017529 0.034651096 0.038545526 0.041710644 0.043275862 0.045703026 0.047379930 0.049116481 0.050909996 0.052938198 0.054252394 0.055955183 0.057291254 0.060295165 0.061603646 0.062753540 0.063996843 0.066225720 0.068477925 0.072177714 0.073131580 0.074609092 0.077069088 0.078748857 0.082027464 0.084382230 0.087832177 0.089920701 0.092593847 0.095601045 0.100156795 0.106188001 0.109917586 0.110966083 0.114077471 0.114651012 0.118471977 0.120729192 0.122583956 0.124043462 0.128473485 0.134851566 0.136286352 0.139765942 0.141015655 0.146734299 0.151870156 0.164427896 0.167007580 0.175538058 0.181572593 0.190499141 0.195105303 0.198983482 0.204974494 0.210553014 0.218802317 0.227459702 0.229486016 0.241316984 0.255814681 0.264108882 0.277689034 0.293412052 0.301086710 0.315882564 0.340248015 0.368835414 0.407290964 0.410871904 0.470506760 0.532231291 0.546027016 0.581766592 0.638969024 0.658312690 0.677942491 0.705827686 0.772623561 0.773455480 0.782479593 0.784730409 0.800310870 0.806230823 0.811548181 0.819667716 0.830368971 0.833690559 0.863552145 0.870996923 0.880852859 0.892193042 0.906077162 0.908316584 0.912009953 0.916418107 0.918208493 0.925074910 0.944842412 0.954049135 0.969701046 0.983596970 0.993076257 1.031052480 1.046904437 1.078498893 1.098376404 1.301443044</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="-3.74879807" y3="-1.4676388" z3="0.92427914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.65257657" y3="-1.37673581" z3="0.83233633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.19616131" y3="-1.07104701" z3="-0.00207929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.99296025" y3="-2.54381813" z3="0.98364584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26292263" y3="-0.72393677" z3="2.15428099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.36479475" y3="-0.81181531" z3="2.20403168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04598164" y3="0.35585402" z3="2.05393192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6599795" y3="-1.2436259" z3="3.45975617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55835714" y3="-1.14564758" z3="3.42798493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.87656436" y3="-2.32144081" z3="3.57017064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19843365" y3="-0.51120297" z3="4.69266031">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.95795861" y3="0.56359944" z3="4.64369788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69210168" y3="-1.09680906" z3="5.98397943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.284532" y3="-0.83276143" z3="8.08962826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64344987" y3="-1.80615052" z3="8.4662984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27895483" y3="-0.14503666" z3="8.95500579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85030281" y3="-0.97909231" z3="7.57280361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50713259" y3="-0.00367279" z3="7.18262154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84435969" y3="-1.67981538" z3="6.71857215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10647144" y3="-1.48475524" z3="8.65196558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27507085" y3="-2.44009967" z3="9.04344127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08555494" y3="-0.78232747" z3="9.5186419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55578874" y3="-1.67465028" z3="8.19349949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.57757543" y3="-2.39020541" z3="7.34889715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12339548" y3="-2.15099718" z3="9.01306538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26349589" y3="-0.38310487" z3="7.78631977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.32025987" y3="-0.5730576" z3="7.54198548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79867512" y3="0.0816069" z3="6.89818396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23426862" y3="0.35915336" z3="8.60522706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87699181" y3="-2.36683768" z3="6.15139373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41665241" y3="-2.43913884" z3="7.1404504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23698592" y3="-0.30675164" z3="7.04204591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15634052" y3="0.76570954" z3="6.8230723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.60886776" y3="2.3518333" z3="7.92650781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39229265" y3="1.95609832" z3="6.91889755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.42759131" y3="3.43913149" z3="7.89722346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.68524094" y3="2.19570568" z3="8.12323286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.74644863" y3="1.68584591" z3="8.99770213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.68028482" y3="1.82189403" z3="8.74865663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.89807588" y3="2.20650668" z3="9.95941834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03650179" y3="0.20127549" z3="9.22238503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.0399022" y3="0.0947918" z3="9.68199287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32960359" y3="-0.23715356" z3="9.94440004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.09772527" y3="-0.70375377" z3="8.00922904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04606989" y3="-1.95926152" z3="8.19359083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75216285" y3="-0.32302218" z3="7.19637975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.7488,-1.4676,.9243;-2.6526,-1.3767,.8323;-4.1962,-1.071,-.0021;-3.993,-2.5438,.9836;-4.2629,-.7239,2.1543;-5.3648,-.8118,2.204;-4.046,.3559,2.0539;-3.66,-1.2436,3.4598;-2.5584,-1.1456,3.428;-3.8766,-2.3214,3.5702;-4.1984,-.5112,4.6927;-5.3038,-.6043,4.7039;-3.958,.5636,4.6437;-3.6921,-1.0968,5.984;-2.2845,-.8328,8.0896;-2.6434,-1.8062,8.4663;-2.279,-.145,8.955;-.8503,-.9791,7.5728;-.5071,-.0037,7.1826;-.8444,-1.6798,6.7186;.1065,-1.4848,8.652;-.2751,-2.4401,9.0434;.0856,-.7823,9.5186;1.5558,-1.6747,8.1935;1.5776,-2.3902,7.3489;2.1234,-2.151,9.0131;2.2635,-.3831,7.7863;3.3203,-.5731,7.542;1.7987,.0816,6.8982;2.2343,.3592,8.6052;-3.877,-2.3668,6.1514;-4.4167,-2.4391,7.1405;-3.237,-.3068,7.042;-3.1563,.7657,6.8231;-5.6089,2.3518,7.9265;-5.3923,1.9561,6.9189;-5.4276,3.4391,7.8972;-6.6852,2.1957,8.1232;-4.7464,1.6858,8.9977;-3.6803,1.8219,8.7487;-4.8981,2.2065,9.9594;-5.0365,.2013,9.2224;-6.0399,.0948,9.682;-4.3296,-.2372,9.9444;-5.0977,-.7038,8.0092;-5.0461,-1.9593,8.1936;-5.7522,-.323,7.1964;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264134208908</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011121884331 0.001727145243 0.030299405430 0.008421602331</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114821104 -0.005310243 0.000193665 0.000760684 0.001745339 0.002124930 0.002693428 0.003155415 0.005347429 0.005629068 0.007271285 0.007420055 0.008130950 0.008995019 0.009447063 0.010521258 0.011314895 0.012244613 0.013503240 0.014876201 0.017157912 0.019592873 0.022191694 0.023177746 0.024581498 0.028273778 0.028995184 0.032060028 0.034715132 0.038565856 0.041716158 0.043303343 0.045773950 0.047381094 0.049118355 0.050985364 0.052989232 0.054294559 0.056045915 0.057304160 0.060304905 0.061605688 0.062760251 0.064179585 0.066513313 0.068482386 0.072348211 0.073293731 0.074653321 0.077086801 0.078807574 0.082034131 0.084389944 0.089024313 0.089998060 0.092728673 0.095616940 0.100395279 0.106640640 0.109960526 0.111111397 0.114078969 0.114753074 0.118581085 0.120730291 0.122615793 0.124208008 0.128487462 0.134928023 0.136422945 0.139977742 0.141167817 0.147293216 0.152095568 0.165161191 0.167115269 0.177665314 0.181585433 0.191499777 0.195437880 0.199205011 0.204975929 0.210597644 0.218806418 0.227779105 0.230114944 0.241319471 0.255879383 0.264221551 0.277772995 0.293616750 0.301290732 0.315961781 0.340295311 0.368846869 0.407334246 0.410972928 0.470571891 0.532577170 0.546027849 0.581989412 0.638963265 0.659251427 0.679556449 0.706586881 0.772643527 0.773681007 0.782572482 0.784792403 0.803020411 0.806261687 0.811603874 0.819987495 0.830376818 0.833776200 0.864230099 0.872075419 0.881035452 0.892704547 0.906084605 0.909004496 0.912017361 0.916597096 0.918607112 0.932432135 0.945125560 0.954313531 0.969960357 0.985116727 0.993155790 1.031060991 1.046926343 1.079541084 1.098382580 1.301779688</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="-3.72840171" y3="-1.45896916" z3="0.93019491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.63117613" y3="-1.36053782" z3="0.84473886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.17659217" y3="-1.06020159" z3="0.00313696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.96266084" y3="-2.5354998" z3="0.98120517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.25370874" y3="-0.72393083" z3="2.16103707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35492671" y3="-0.82025017" z3="2.2041342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04442009" y3="0.3580586" z3="2.06445434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6556851" y3="-1.24188776" z3="3.4681306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55469745" y3="-1.13437716" z3="3.44031308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.86342781" y3="-2.32012849" z3="3.57577495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.2065733" y3="-0.51466685" z3="4.70005848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3091644" y3="-0.61821045" z3="4.70577032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.97344684" y3="0.56274603" z3="4.64965036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69933034" y3="-1.09861137" z3="5.99255249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28839708" y3="-0.83240134" z3="8.09341908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64667534" y3="-1.80200294" z3="8.47568386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27678219" y3="-0.14195312" z3="8.95509331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85325364" y3="-0.97915307" z3="7.57367941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.510518" y3="-0.00429113" z3="7.18104768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84669858" y3="-1.68142248" z3="6.71627564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10702166" y3="-1.4792009" z3="8.65356976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27894778" y3="-2.44506379" z3="9.04192777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.0986383" y3="-0.77388583" z3="9.50005501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55038223" y3="-1.67884966" z3="8.18428073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.56578995" y3="-2.39702809" z3="7.3426406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12177918" y3="-2.15678492" z3="9.00170356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26079895" y3="-0.39346913" z3="7.76699738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.32174561" y3="-0.58547759" z3="7.52237349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79414353" y3="0.06627931" z3="6.87931098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23836972" y3="0.35180747" z3="8.58276552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88235122" y3="-2.36949394" z3="6.1606882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41735213" y3="-2.44113414" z3="7.15209372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24255831" y3="-0.30657706" z3="7.04594368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16323741" y3="0.76193191" z3="6.8214872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.61839463" y3="2.34944963" z3="7.92230557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40154463" y3="1.94940542" z3="6.91650282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.44079372" y3="3.43764361" z3="7.88767192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.69320942" y3="2.19138085" z3="8.12205707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.75146547" y3="1.69133853" z3="8.99402881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.68582238" y3="1.83037704" z3="8.74220898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.90240462" y3="2.21596017" z3="9.95390905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03639152" y3="0.20689142" z3="9.22547341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04002346" y3="0.09826927" z3="9.68583009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32828148" y3="-0.22977218" z3="9.94997033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.09855005" y3="-0.70229323" z3="8.01669722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04345519" y3="-1.95869131" z3="8.20427356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75483328" y3="-0.32598469" z3="7.2022346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.7284,-1.459,.9302;-2.6312,-1.3605,.8447;-4.1766,-1.0602,.0031;-3.9627,-2.5355,.9812;-4.2537,-.7239,2.161;-5.3549,-.8203,2.2041;-4.0444,.3581,2.0645;-3.6557,-1.2419,3.4681;-2.5547,-1.1344,3.4403;-3.8634,-2.3201,3.5758;-4.2066,-.5147,4.7001;-5.3092,-.6182,4.7058;-3.9734,.5627,4.6497;-3.6993,-1.0986,5.9926;-2.2884,-.8324,8.0934;-2.6467,-1.802,8.4757;-2.2768,-.142,8.9551;-.8533,-.9792,7.5737;-.5105,-.0043,7.181;-.8467,-1.6814,6.7163;.107,-1.4792,8.6536;-.2789,-2.4451,9.0419;.0986,-.7739,9.5001;1.5504,-1.6788,8.1843;1.5658,-2.397,7.3426;2.1218,-2.1568,9.0017;2.2608,-.3935,7.767;3.3217,-.5855,7.5224;1.7941,.0663,6.8793;2.2384,.3518,8.5828;-3.8824,-2.3695,6.1607;-4.4174,-2.4411,7.1521;-3.2426,-.3066,7.0459;-3.1632,.7619,6.8215;-5.6184,2.3494,7.9223;-5.4015,1.9494,6.9165;-5.4408,3.4376,7.8877;-6.6932,2.1914,8.1221;-4.7515,1.6913,8.994;-3.6858,1.8304,8.7422;-4.9024,2.216,9.9539;-5.0364,.2069,9.2255;-6.04,.0983,9.6858;-4.3283,-.2298,9.95;-5.0986,-.7023,8.0167;-5.0435,-1.9587,8.2043;-5.7548,-.326,7.2022;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264191557606</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008069436172 0.001448290082 0.026176169821 0.008420877085</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114844895 -0.003942034 0.000193289 0.000761919 0.001752786 0.002125641 0.002711017 0.003156598 0.005425121 0.005652805 0.007289882 0.007439790 0.008137459 0.009010277 0.009452559 0.010531448 0.011314374 0.012245706 0.013550355 0.014878586 0.017212340 0.019640324 0.022230364 0.023178701 0.024589653 0.028326856 0.028996816 0.032071297 0.034726578 0.038581082 0.041727348 0.043318856 0.045892957 0.047382248 0.049117045 0.051070017 0.053090882 0.054289748 0.056172873 0.057328429 0.060309681 0.061628194 0.062765351 0.064233326 0.066691658 0.068489082 0.072388601 0.073635491 0.074653205 0.077096151 0.078915519 0.082057277 0.084394281 0.089426986 0.090157440 0.092748378 0.095622379 0.100446661 0.106951607 0.109962949 0.111289562 0.114087873 0.114836073 0.118738966 0.120733497 0.122621180 0.124217439 0.128507523 0.134925754 0.136448648 0.140240186 0.141262852 0.148165781 0.152909009 0.165376754 0.167231489 0.179179838 0.181586198 0.192238384 0.195648775 0.199472983 0.204975207 0.210605924 0.218820755 0.227917418 0.230421627 0.241343489 0.255977682 0.264341072 0.277780212 0.293778386 0.301330182 0.315985188 0.340381813 0.368848176 0.407355708 0.411040536 0.470569776 0.532917263 0.546037123 0.582247392 0.639248076 0.659913315 0.681326195 0.707635487 0.772650956 0.773793906 0.782599175 0.785106602 0.805801420 0.806363237 0.811620584 0.820820640 0.830383387 0.833865391 0.864581853 0.872386163 0.881077820 0.893160167 0.906107283 0.909459583 0.912039105 0.916687524 0.918711821 0.937969427 0.945954413 0.954906532 0.969971626 0.985901840 0.993279796 1.031077070 1.047136252 1.079667319 1.098446176 1.301882155</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="-3.70608654" y3="-1.45048657" z3="0.93667169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.60923218" y3="-1.34439311" z3="0.85775089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.15089477" y3="-1.05309433" z3="0.00862136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.93648467" y3="-2.53156434" z3="0.98434945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.24440086" y3="-0.72327597" z3="2.16558157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.34537397" y3="-0.82807602" z3="2.20326423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04222406" y3="0.36074372" z3="2.07273745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6503553" y3="-1.23935771" z3="3.47509059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55098432" y3="-1.12333812" z3="3.45453735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.850722" y3="-2.31968198" z3="3.58002555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21258673" y3="-0.52088986" z3="4.70461136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.31643358" y3="-0.63226123" z3="4.70648183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.98862056" y3="0.55814244" z3="4.65944617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7036042" y3="-1.10076189" z3="5.99757774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28767888" y3="-0.82586394" z3="8.09361069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64571506" y3="-1.79448285" z3="8.48075662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27425131" y3="-0.13223508" z3="8.95469269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8571925" y3="-0.97906987" z3="7.56730921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5126341" y3="-0.00525562" z3="7.17213503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86107686" y3="-1.68320878" z3="6.71764137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10560381" y3="-1.48506117" z3="8.6431096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27983061" y3="-2.43745494" z3="9.04223813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.09996699" y3="-0.77770668" z3="9.50098111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54842687" y3="-1.68874145" z3="8.17117966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.55634854" y3="-2.40932443" z3="7.33316576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.12106088" y3="-2.1613515" z3="8.98785541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.26232645" y3="-0.40182151" z3="7.7502838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.31723926" y3="-0.5981546" z3="7.49725476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7931357" y3="0.05778097" z3="6.86283607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2441643" y3="0.3461817" z3="8.56359356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88462846" y3="-2.37001395" z3="6.1708644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41894303" y3="-2.43943122" z3="7.16399777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24535234" y3="-0.30585986" z3="7.04798925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16864167" y3="0.76506965" z3="6.8233222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.62752972" y3="2.34748695" z3="7.91765235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.41043086" y3="1.94670374" z3="6.91154568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.4534875" y3="3.43708197" z3="7.88200036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.70201235" y3="2.18510651" z3="8.11828132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.75840177" y3="1.69478243" z3="8.99222857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.69167434" y3="1.83701523" z3="8.74113843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.91102333" y3="2.22238109" z3="9.95070298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.03846289" y3="0.21062328" z3="9.2305507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03830972" y3="0.1026787" z3="9.69576067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32539677" y3="-0.21797753" z3="9.9517941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.10169802" y3="-0.7026875" z3="8.02559414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04351589" y3="-1.95893938" z3="8.2155572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75986518" y3="-0.33061811" z3="7.21098105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.7061,-1.4505,.9367;-2.6092,-1.3444,.8578;-4.1509,-1.0531,.0086;-3.9365,-2.5316,.9843;-4.2444,-.7233,2.1656;-5.3454,-.8281,2.2033;-4.0422,.3607,2.0727;-3.6504,-1.2394,3.4751;-2.551,-1.1233,3.4545;-3.8507,-2.3197,3.58;-4.2126,-.5209,4.7046;-5.3164,-.6323,4.7065;-3.9886,.5581,4.6594;-3.7036,-1.1008,5.9976;-2.2877,-.8259,8.0936;-2.6457,-1.7945,8.4808;-2.2743,-.1322,8.9547;-.8572,-.9791,7.5673;-.5126,-.0053,7.1721;-.8611,-1.6832,6.7176;.1056,-1.4851,8.6431;-.2798,-2.4375,9.0422;.1,-.7777,9.501;1.5484,-1.6887,8.1712;1.5563,-2.4093,7.3332;2.1211,-2.1614,8.9879;2.2623,-.4018,7.7503;3.3172,-.5982,7.4973;1.7931,.0578,6.8628;2.2442,.3462,8.5636;-3.8846,-2.37,6.1709;-4.4189,-2.4394,7.164;-3.2454,-.3059,7.048;-3.1686,.7651,6.8233;-5.6275,2.3475,7.9177;-5.4104,1.9467,6.9115;-5.4535,3.4371,7.882;-6.702,2.1851,8.1183;-4.7584,1.6948,8.9922;-3.6917,1.837,8.7411;-4.911,2.2224,9.9507;-5.0385,.2106,9.2306;-6.0383,.1027,9.6958;-4.3254,-.218,9.9518;-5.1017,-.7027,8.0256;-5.0435,-1.9589,8.2156;-5.7599,-.3306,7.211;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264233741735</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005621043830 0.001263825511 0.033884280896 0.008420751846</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114842271 -0.003410216 0.000204468 0.000767143 0.001751414 0.002136320 0.002738588 0.003158464 0.005440621 0.005685269 0.007315076 0.007442435 0.008136530 0.009020644 0.009517370 0.010552277 0.011359202 0.012249733 0.013576185 0.014884404 0.017275691 0.019672030 0.022237526 0.023201388 0.024622263 0.028355653 0.028996181 0.032073526 0.034915931 0.038580319 0.041737366 0.043323380 0.046085465 0.047381785 0.049131943 0.051107845 0.053166776 0.054328354 0.056342678 0.057331273 0.060343349 0.061657474 0.062771885 0.064244522 0.066760592 0.068500147 0.072393233 0.073966602 0.074673890 0.077100396 0.079031922 0.082066475 0.084393682 0.089451214 0.090294518 0.092754538 0.095624367 0.100447804 0.106998188 0.109964240 0.111493540 0.114141814 0.114875438 0.118975547 0.120760503 0.122624559 0.124237532 0.128545934 0.135006073 0.136455831 0.140420763 0.141328361 0.148886526 0.154295283 0.165403046 0.167319612 0.180151014 0.181585810 0.192588867 0.195676566 0.199741966 0.204983440 0.210622880 0.218905710 0.227952280 0.230443068 0.241386205 0.256067686 0.264418015 0.277822047 0.293984987 0.301341622 0.315985989 0.340414264 0.368849340 0.407471839 0.411063355 0.470644360 0.533071975 0.546058127 0.582314259 0.639880544 0.660118283 0.682968490 0.709062109 0.772699409 0.773804980 0.782600420 0.785835512 0.806078439 0.808731021 0.811620973 0.822046111 0.830516749 0.833952393 0.864736749 0.872500452 0.881108904 0.893453336 0.906131664 0.909643630 0.912104565 0.916719245 0.918722839 0.939780816 0.947086638 0.955625753 0.970043740 0.985973476 0.993439155 1.031110873 1.047348148 1.079740180 1.098445852 1.301886281</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="-3.68527481" y3="-1.44421509" z3="0.94115129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.59016844" y3="-1.32747839" z3="0.8676961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.12734291" y3="-1.04925118" z3="0.01090754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.90260039" y3="-2.52370211" z3="0.98635507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23534699" y3="-0.72270905" z3="2.16965703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.33559408" y3="-0.83458809" z3="2.19977803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04007918" y3="0.36267562" z3="2.08167904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6431871" y3="-1.23946063" z3="3.48096714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54236188" y3="-1.11819172" z3="3.4675292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.83886007" y3="-2.32227737" z3="3.58016426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21766955" y3="-0.52452508" z3="4.70958633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.31794864" y3="-0.64670683" z3="4.70632128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.00087853" y3="0.55642869" z3="4.66397033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7094934" y3="-1.10105068" z3="6.00371375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29058487" y3="-0.82283411" z3="8.09900086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.64921202" y3="-1.78870341" z3="8.4915365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2712682" y3="-0.12466343" z3="8.95369394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8609609" y3="-0.9791983" z3="7.56917412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.51813557" y3="-0.00954022" z3="7.16765998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86424087" y3="-1.68536989" z3="6.71374954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.1060106" y3="-1.47944468" z3="8.64179257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28169596" y3="-2.43880622" z3="9.040308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.10794659" y3="-0.76953682" z3="9.48899182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54416534" y3="-1.69033176" z3="8.16137773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.54666423" y3="-2.41398087" z3="7.32285239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11986847" y3="-2.16854622" z3="8.97695695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.25787298" y3="-0.41329085" z3="7.72865144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.31183461" y3="-0.61565521" z3="7.47164935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78381299" y3="0.04692759" z3="6.84423432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24949416" y3="0.33679765" z3="8.54150814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88998306" y3="-2.37144422" z3="6.17779657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41908054" y3="-2.44212846" z3="7.1714119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25106459" y3="-0.30394233" z3="7.05428759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17442215" y3="0.76528119" z3="6.82652128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.63677702" y3="2.34697587" z3="7.91873478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42128064" y3="1.94079077" z3="6.91567605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.46544828" y3="3.43486301" z3="7.87490588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.71047155" y3="2.18444412" z3="8.12227817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.76327718" y3="1.70090086" z3="8.99258563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.70012365" y3="1.84238057" z3="8.73574299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.91370892" y3="2.23135149" z3="9.94896409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04033621" y3="0.21653701" z3="9.23484691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04124652" y3="0.10539549" z3="9.70098936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32623632" y3="-0.21072809" z3="9.95846365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.10245333" y3="-0.70136977" z3="8.0316266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04192211" y3="-1.95429141" z3="8.22880473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.76441758" y3="-0.33445017" z3="7.21910163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.6853,-1.4442,.9412;-2.5902,-1.3275,.8677;-4.1273,-1.0493,.0109;-3.9026,-2.5237,.9864;-4.2353,-.7227,2.1697;-5.3356,-.8346,2.1998;-4.0401,.3627,2.0817;-3.6432,-1.2395,3.481;-2.5424,-1.1182,3.4675;-3.8389,-2.3223,3.5802;-4.2177,-.5245,4.7096;-5.3179,-.6467,4.7063;-4.0009,.5564,4.664;-3.7095,-1.1011,6.0037;-2.2906,-.8228,8.099;-2.6492,-1.7887,8.4915;-2.2713,-.1247,8.9537;-.861,-.9792,7.5692;-.5181,-.0095,7.1677;-.8642,-1.6854,6.7137;.106,-1.4794,8.6418;-.2817,-2.4388,9.0403;.1079,-.7695,9.489;1.5442,-1.6903,8.1614;1.5467,-2.414,7.3229;2.1199,-2.1685,8.977;2.2579,-.4133,7.7287;3.3118,-.6157,7.4716;1.7838,.0469,6.8442;2.2495,.3368,8.5415;-3.89,-2.3714,6.1778;-4.4191,-2.4421,7.1714;-3.2511,-.3039,7.0543;-3.1744,.7653,6.8265;-5.6368,2.347,7.9187;-5.4213,1.9408,6.9157;-5.4654,3.4349,7.8749;-6.7105,2.1844,8.1223;-4.7633,1.7009,8.9926;-3.7001,1.8424,8.7357;-4.9137,2.2314,9.949;-5.0403,.2165,9.2348;-6.0412,.1054,9.701;-4.3262,-.2107,9.9585;-5.1025,-.7014,8.0316;-5.0419,-1.9543,8.2288;-5.7644,-.3345,7.2191;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264263579227</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004669596827 0.001236946636 0.026825419321 0.008421643232</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114852027 -0.003347256 0.000207716 0.000763892 0.001750780 0.002153077 0.002781438 0.003169438 0.005439916 0.005706089 0.007319051 0.007503755 0.008144434 0.009034269 0.009595341 0.010549625 0.011394501 0.012255913 0.013580262 0.014892577 0.017302031 0.019679406 0.022291027 0.023257669 0.024675561 0.028369191 0.029005869 0.032083693 0.035184962 0.038590628 0.041763163 0.043325717 0.046347703 0.047382036 0.049187254 0.051108086 0.053221745 0.054419747 0.056566059 0.057342863 0.060392461 0.061672113 0.062777299 0.064244512 0.066762322 0.068528297 0.072454176 0.074100345 0.074839351 0.077112053 0.079098817 0.082068483 0.084400265 0.089464389 0.090372317 0.092831639 0.095627193 0.100452991 0.106996322 0.109966619 0.111778065 0.114236622 0.114901728 0.119239740 0.120823923 0.122626739 0.124310853 0.128566010 0.135157742 0.136459007 0.140527003 0.141351682 0.149287621 0.156081345 0.165402930 0.167376385 0.180890789 0.181658531 0.192676585 0.195708024 0.200075649 0.204993717 0.210638496 0.219100028 0.227954768 0.230465955 0.241388023 0.256150858 0.264455466 0.278162399 0.294044621 0.301359751 0.316028474 0.340468025 0.368856575 0.407568341 0.411070868 0.470870074 0.533157150 0.546137609 0.582315837 0.640536000 0.660126935 0.684137071 0.710797825 0.772702603 0.773809806 0.782602291 0.786766362 0.806082726 0.810382910 0.811962017 0.823416413 0.831081469 0.834174674 0.864975300 0.872574887 0.881318256 0.894055411 0.906150874 0.909685684 0.912212814 0.916734413 0.918790905 0.940016544 0.947406756 0.956289872 0.970138545 0.986010684 0.993593283 1.031167312 1.047535811 1.080222164 1.098491022 1.302013314</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="-3.66179422" y3="-1.43741508" z3="0.94818732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.56487363" y3="-1.31446228" z3="0.88052942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.10442346" y3="-1.0427839" z3="0.01698725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.87577497" y3="-2.52222958" z3="0.98838236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.22404288" y3="-0.72391994" z3="2.17405684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.32355781" y3="-0.84484185" z3="2.19904478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03718766" y3="0.36276884" z3="2.08785562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.63806264" y3="-1.23614309" z3="3.48829576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54097015" y3="-1.10328742" z3="3.47987141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.82314504" y3="-2.31856926" z3="3.58806096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.22400294" y3="-0.52822962" z3="4.71407255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.32566469" y3="-0.65795437" z3="4.70648963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.01645927" y3="0.55393461" z3="4.67030598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71488744" y3="-1.10249691" z3="6.00990317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29190799" y3="-0.81815865" z3="8.09901828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.65049701" y3="-1.78215161" z3="8.49693933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26980919" y3="-0.1175171" z3="8.95475726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86540638" y3="-0.98027613" z3="7.56269608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.518823" y3="-0.00853675" z3="7.16023796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87865455" y3="-1.68959814" z3="6.71782555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10395037" y3="-1.48305244" z3="8.63384722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28356848" y3="-2.43229595" z3="9.04168896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.11115374" y3="-0.76973155" z3="9.48327949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5401833" y3="-1.69989018" z3="8.14848743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.53577135" y3="-2.42626131" z3="7.31548866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11808947" y3="-2.17059071" z3="8.9620267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.2585816" y3="-0.4220567" z3="7.71083402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.3120209" y3="-0.62716275" z3="7.45006203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78390683" y3="0.03352079" z3="6.8249197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25524015" y3="0.33108401" z3="8.51839022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89325244" y3="-2.3722909" z3="6.18667823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42013369" y3="-2.43887188" z3="7.18290171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25486402" y3="-0.3025246" z3="7.05538235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.18074885" y3="0.76574367" z3="6.82438676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.64755192" y3="2.34516095" z3="7.91738682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.43164505" y3="1.93936791" z3="6.9127548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.47951443" y3="3.43550307" z3="7.87412034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.72014808" y3="2.17859995" z3="8.1236644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.77016678" y3="1.70398079" z3="8.99155019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.70558829" y3="1.85071769" z3="8.73455995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.92172244" y3="2.23639383" z3="9.94761777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04110423" y3="0.2197937" z3="9.23996245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03886033" y3="0.10971507" z3="9.7097347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32305367" y3="-0.20184815" z3="9.96143607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.10555938" y3="-0.70042516" z3="8.04049955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04095246" y3="-1.9570541" z3="8.23498146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7680023" y3="-0.33431952" z3="7.22519234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.6618,-1.4374,.9482;-2.5649,-1.3145,.8805;-4.1044,-1.0428,.017;-3.8758,-2.5222,.9884;-4.224,-.7239,2.1741;-5.3236,-.8448,2.199;-4.0372,.3628,2.0879;-3.6381,-1.2361,3.4883;-2.541,-1.1033,3.4799;-3.8231,-2.3186,3.5881;-4.224,-.5282,4.7141;-5.3257,-.658,4.7065;-4.0165,.5539,4.6703;-3.7149,-1.1025,6.0099;-2.2919,-.8182,8.099;-2.6505,-1.7822,8.4969;-2.2698,-.1175,8.9548;-.8654,-.9803,7.5627;-.5188,-.0085,7.1602;-.8787,-1.6896,6.7178;.104,-1.4831,8.6338;-.2836,-2.4323,9.0417;.1112,-.7697,9.4833;1.5402,-1.6999,8.1485;1.5358,-2.4263,7.3155;2.1181,-2.1706,8.962;2.2586,-.4221,7.7108;3.312,-.6272,7.4501;1.7839,.0335,6.8249;2.2552,.3311,8.5184;-3.8933,-2.3723,6.1867;-4.4201,-2.4389,7.1829;-3.2549,-.3025,7.0554;-3.1807,.7657,6.8244;-5.6476,2.3452,7.9174;-5.4316,1.9394,6.9128;-5.4795,3.4355,7.8741;-6.7201,2.1786,8.1237;-4.7702,1.704,8.9916;-3.7056,1.8507,8.7346;-4.9217,2.2364,9.9476;-5.0411,.2198,9.24;-6.0389,.1097,9.7097;-4.3231,-.2018,9.9614;-5.1056,-.7004,8.0405;-5.041,-1.9571,8.235;-5.768,-.3343,7.2252;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264296642186</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004377387589 0.001203458105 0.034044495744 0.008422356252</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114865609 -0.003036927 0.000211682 0.000762255 0.001751723 0.002158416 0.002808650 0.003177434 0.005446734 0.005705463 0.007317894 0.007587988 0.008168109 0.009037320 0.009592192 0.010550268 0.011413005 0.012259273 0.013582225 0.014900065 0.017301893 0.019678798 0.022340725 0.023336589 0.024742864 0.028379985 0.029037268 0.032098608 0.035335737 0.038613812 0.041796030 0.043325771 0.046572906 0.047386154 0.049220494 0.051110814 0.053268016 0.054503715 0.056676048 0.057450385 0.060438731 0.061671762 0.062781745 0.064248450 0.066771532 0.068525659 0.072549910 0.074111335 0.075015643 0.077145790 0.079103631 0.082094676 0.084446785 0.089561346 0.090443879 0.092938169 0.095641734 0.100453408 0.107021265 0.109966974 0.112110989 0.114334012 0.114953368 0.119463618 0.120921882 0.122631484 0.124411612 0.128566372 0.135372133 0.136470906 0.140593979 0.141384590 0.149516682 0.157267035 0.165404531 0.167385422 0.181197822 0.182139200 0.192676524 0.195886305 0.200436536 0.205025246 0.210696408 0.219383334 0.228003959 0.230634252 0.241392029 0.256183681 0.264486248 0.278697336 0.294097583 0.301375230 0.316212898 0.340482023 0.368865995 0.407578211 0.411075492 0.471174325 0.533191710 0.546282591 0.582380329 0.640990837 0.660150194 0.684950603 0.712422982 0.772713154 0.773886177 0.782611141 0.787697967 0.806096051 0.810827340 0.813096262 0.824070771 0.831859901 0.834587477 0.865312938 0.872757867 0.881851959 0.894863665 0.906152449 0.909689725 0.912268098 0.916735657 0.918909087 0.940015570 0.947431322 0.956591036 0.970211742 0.986112879 0.993683797 1.031181628 1.047566603 1.080969494 1.099001625 1.302510975</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="-3.63990349" y3="-1.43355741" z3="0.95407315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.54630765" y3="-1.3001684" z3="0.89431118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.07762796" y3="-1.04053289" z3="0.02097162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.84173048" y3="-2.51716781" z3="0.99292256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0334148" y3="0.36495901" z3="2.09503495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.63095753" y3="-1.23527877" z3="3.49454394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53219773" y3="-1.09796061" z3="3.49405154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.81237845" y3="-2.3213586" z3="3.58960272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53655727" y3="-1.70369012" z3="8.13722441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52518075" y3="-2.43267304" z3="7.30454588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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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>
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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">8</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0426919" y3="0.22402559" z3="9.24314135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.10690319" y3="-0.69963568" z3="8.04456066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04260175" y3="-1.95026468" z3="8.24881049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.77343204" y3="-0.33892306" z3="7.23346348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.6399,-1.4336,.9541;-2.5463,-1.3002,.8943;-4.0776,-1.0405,.021;-3.8417,-2.5172,.9929;-4.2148,-.7237,2.1779;-5.3137,-.8511,2.1953;-4.0334,.365,2.095;-3.631,-1.2353,3.4945;-2.5322,-1.098,3.4941;-3.8124,-2.3214,3.5896;-4.2291,-.5327,4.7179;-5.3271,-.6726,4.7045;-4.0291,.5515,4.6766;-3.7194,-1.1025,6.0141;-2.2941,-.8124,8.1021;-2.6528,-1.7736,8.5061;-2.2663,-.1065,8.9503;-.8698,-.9796,7.562;-.5256,-.0159,7.15;-.8853,-1.6916,6.7121;.1036,-1.4802,8.6294;-.2868,-2.432,9.0394;.1184,-.7649,9.4737;1.5366,-1.7037,8.1372;1.5252,-2.4327,7.3045;2.1162,-2.1794,8.9507;2.2563,-.432,7.6911;3.3041,-.644,7.4223;1.7764,.0269,6.809;2.2615,.323,8.4998;-3.8952,-2.3718,6.1948;-4.4217,-2.4405,7.1908;-3.2604,-.3004,7.0597;-3.1883,.7698,6.8292;-5.6568,2.3457,7.9195;-5.4437,1.9373,6.9165;-5.492,3.4352,7.872;-6.7287,2.177,8.1283;-4.7754,1.7089,8.993;-3.713,1.8564,8.7325;-4.9253,2.2428,9.9476;-5.0427,.224,9.2431;-6.0394,.1098,9.7162;-4.3218,-.1954,9.9637;-5.1069,-.6996,8.0446;-5.0426,-1.9503,8.2488;-5.7734,-.3389,7.2335;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264333253726</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003991991224 0.001139872912 0.029723697796 0.008421847647</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114865214 -0.002643307 0.000211127 0.000765004 0.001752845 0.002158262 0.002828826 0.003180546 0.005463536 0.005722983 0.007330934 0.007656015 0.008195768 0.009039765 0.009607863 0.010562752 0.011417289 0.012260475 0.013582234 0.014903180 0.017305355 0.019678291 0.022348629 0.023369468 0.024794694 0.028380703 0.029121518 0.032099656 0.035352310 0.038629342 0.041835986 0.043327373 0.046708982 0.047395298 0.049218684 0.051116514 0.053317739 0.054565201 0.056682823 0.057642106 0.060481437 0.061693535 0.062796910 0.064250976 0.066794511 0.068548649 0.072573577 0.074115133 0.075089944 0.077202971 0.079110866 0.082154170 0.084543264 0.089645458 0.090481608 0.093002531 0.095668663 0.100456251 0.107037862 0.109975185 0.112393889 0.114391704 0.115050717 0.119625598 0.121009575 0.122637840 0.124489454 0.128567045 0.135542993 0.136532863 0.140624999 0.141428052 0.149651597 0.157689887 0.165408202 0.167388257 0.181230576 0.182792604 0.192695185 0.196103636 0.200808173 0.205052255 0.210777992 0.219613402 0.228099270 0.230942271 0.241443827 0.256195546 0.264505643 0.279152059 0.294139078 0.301405575 0.316716767 0.340494836 0.368902968 0.407587304 0.411087077 0.471420235 0.533213190 0.546484540 0.582499218 0.641263030 0.660196739 0.685368238 0.713643165 0.772726241 0.774081704 0.782617424 0.788218093 0.806095966 0.810831130 0.814081032 0.824128155 0.832282532 0.835199581 0.865838696 0.873026832 0.882360812 0.895837504 0.906203059 0.909693289 0.912272664 0.916736888 0.919153999 0.940094119 0.947458550 0.956696605 0.970258942 0.986129250 0.993691779 1.031212905 1.047589458 1.081728594 1.099849359 1.303504045</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="-3.61692549" y3="-1.42763119" z3="0.95967217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.52191846" y3="-1.28556848" z3="0.90263618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.05460438" y3="-1.04210991" z3="0.02349445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.81200678" y3="-2.51474024" z3="0.99808975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.20331543" y3="-0.7254582" z3="2.18054817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.30117613" y3="-0.86139567" z3="2.19241663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0303168" y3="0.3639244" z3="2.09923551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6241794" y3="-1.23286526" z3="3.50025175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52777797" y3="-1.08600335" z3="3.50502571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.79629085" y3="-2.3185147" z3="3.59448911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.23343995" y3="-0.53486149" z3="4.7213035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.33192198" y3="-0.68349307" z3="4.70480099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.04161624" y3="0.55071405" z3="4.6785628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72504611" y3="-1.10129131" z3="6.01978718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29593372" y3="-0.80748031" z3="8.10375789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.65619592" y3="-1.76647502" z3="8.5128684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26425036" y3="-0.09895102" z3="8.95243303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87454711" y3="-0.98122547" z3="7.55742545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52651218" y3="-0.01406539" z3="7.14428563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8977193" y3="-1.69724526" z3="6.71718321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10193152" y3="-1.47934386" z3="8.62327366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28771555" y3="-2.42491327" z3="9.04107175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12106489" y3="-0.75939338" z3="9.46623547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.53118239" y3="-1.7100452" z3="8.12598546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.5138588" y3="-2.44223169" z3="7.29657562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11391586" y3="-2.1815165" z3="8.93707487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.25297039" y3="-0.44363169" z3="7.67054738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.30261012" y3="-0.65849205" z3="7.40019008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77172413" y3="0.01093113" z3="6.78733042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26454177" y3="0.31468221" z3="8.47376661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89986576" y3="-2.37202333" z3="6.19977678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42098808" y3="-2.43821305" z3="7.19750407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26443758" y3="-0.29657007" z3="7.06252695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.19345584" y3="0.77001414" z3="6.82657498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.66742704" y3="2.34455212" z3="7.92286637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.45464516" y3="1.93506149" z3="6.91964004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.5053333" y3="3.43439113" z3="7.87255617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.73823292" y3="2.17412845" z3="8.13501531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.78134233" y3="1.71208494" z3="8.99478962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.72001383" y3="1.86182666" z3="8.73088219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.93051757" y3="2.24730853" z3="9.94939431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04421729" y3="0.22771942" z3="9.2504425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03957235" y3="0.11401812" z3="9.72559259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.32036755" y3="-0.18792386" z3="9.96993812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.11034981" y3="-0.69718051" z3="8.0545691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.03972989" y3="-1.95393248" z3="8.25205895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7773775" y3="-0.33723322" z3="7.24090498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.6169,-1.4276,.9597;-2.5219,-1.2856,.9026;-4.0546,-1.0421,.0235;-3.812,-2.5147,.9981;-4.2033,-.7255,2.1805;-5.3012,-.8614,2.1924;-4.0303,.3639,2.0992;-3.6242,-1.2329,3.5003;-2.5278,-1.086,3.505;-3.7963,-2.3185,3.5945;-4.2334,-.5349,4.7213;-5.3319,-.6835,4.7048;-4.0416,.5507,4.6786;-3.725,-1.1013,6.0198;-2.2959,-.8075,8.1038;-2.6562,-1.7665,8.5129;-2.2643,-.099,8.9524;-.8745,-.9812,7.5574;-.5265,-.0141,7.1443;-.8977,-1.6972,6.7172;.1019,-1.4793,8.6233;-.2877,-2.4249,9.0411;.1211,-.7594,9.4662;1.5312,-1.71,8.126;1.5139,-2.4422,7.2966;2.1139,-2.1815,8.9371;2.253,-.4436,7.6705;3.3026,-.6585,7.4002;1.7717,.0109,6.7873;2.2645,.3147,8.4738;-3.8999,-2.372,6.1998;-4.421,-2.4382,7.1975;-3.2644,-.2966,7.0625;-3.1935,.77,6.8266;-5.6674,2.3446,7.9229;-5.4546,1.9351,6.9196;-5.5053,3.4344,7.8726;-6.7382,2.1741,8.135;-4.7813,1.7121,8.9948;-3.72,1.8618,8.7309;-4.9305,2.2473,9.9494;-5.0442,.2277,9.2504;-6.0396,.114,9.7256;-4.3204,-.1879,9.9699;-5.1103,-.6972,8.0546;-5.0397,-1.9539,8.2521;-5.7774,-.3372,7.2409;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264362861648</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005642351518 0.001172094836 0.032294894427 0.008421333023</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114871505 -0.002669748 0.000212749 0.000761779 0.001754659 0.002158721 0.002841395 0.003181775 0.005471367 0.005767616 0.007354561 0.007703947 0.008205958 0.009041421 0.009676972 0.010560252 0.011504169 0.012264423 0.013584369 0.014904224 0.017328001 0.019680329 0.022354711 0.023372430 0.024850450 0.028379812 0.029225106 0.032103917 0.035351793 0.038630692 0.041875533 0.043331974 0.046766965 0.047409458 0.049253775 0.051115693 0.053383046 0.054591180 0.056697187 0.057845046 0.060528974 0.061746504 0.062839498 0.064251789 0.066812648 0.068659249 0.072573972 0.074136841 0.075090545 0.077258342 0.079151696 0.082227868 0.084710194 0.089683160 0.090497076 0.093026341 0.095701319 0.100491118 0.107037231 0.110017162 0.112564098 0.114409044 0.115217753 0.119757704 0.121046766 0.122650404 0.124540286 0.128571629 0.135628573 0.136735595 0.140635634 0.141505609 0.149752045 0.157697789 0.165435652 0.167425172 0.181231878 0.183281514 0.192737095 0.196214598 0.201138397 0.205080786 0.211017869 0.219797909 0.228159433 0.231334635 0.241503736 0.256253437 0.264525543 0.279262404 0.294195191 0.301449428 0.317540877 0.340527845 0.368932320 0.407654022 0.411136761 0.471547358 0.533213790 0.546724147 0.582582917 0.641423690 0.660226765 0.685606037 0.714343704 0.772737660 0.774388129 0.782628747 0.788473147 0.806104497 0.810839052 0.814681808 0.824211445 0.832368859 0.835421292 0.866344750 0.873470263 0.882781655 0.896420505 0.906436814 0.909705496 0.912301955 0.916743280 0.919375628 0.940248912 0.947486330 0.956707113 0.970346168 0.986179878 0.993709675 1.031467072 1.047604043 1.082465560 1.101076105 1.305263222</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="-3.5932615" y3="-1.42653335" z3="0.96582878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.50037125" y3="-1.27708047" z3="0.919064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.02914874" y3="-1.03657639" z3="0.02888434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.77971189" y3="-2.5143206" z3="0.99969885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1923464" y3="-0.72604962" z3="2.18392316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.28944069" y3="-0.86898212" z3="2.18902729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02604404" y3="0.36441949" z3="2.1041791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.61752519" y3="-1.23080376" z3="3.50660855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5225627" y3="-1.07636379" z3="3.5183083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.78319092" y3="-2.31840647" z3="3.59939411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.23876943" y3="-0.53843092" z3="4.72459684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.33516415" y3="-0.69520282" z3="4.70095198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.05588057" y3="0.5482381" z3="4.68630678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72867002" y3="-1.10282348" z3="6.02387076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29840968" y3="-0.80143348" z3="8.10528867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.65799925" y3="-1.75662058" z3="8.52160033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26179661" y3="-0.08742955" z3="8.94665369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87942471" y3="-0.98086148" z3="7.55480039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53308104" y3="-0.02226157" z3="7.13188615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90737746" y3="-1.70030446" z3="6.71296224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10025326" y3="-1.47948796" z3="8.61796743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29185034" y3="-2.42361319" z3="9.04062784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12823042" y3="-0.75682089" z3="9.45572777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.52691624" y3="-1.71641651" z3="8.11299046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.50208015" y3="-2.45107871" z3="7.28714364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.11117572" y3="-2.18826834" z3="8.9236915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.25218157" y3="-0.4506597" z3="7.65212363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.29558304" y3="-0.67232278" z3="7.37384236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76705889" y3="0.00409961" z3="6.77145858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27140517" y3="0.30956992" z3="8.45435731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90062233" y3="-2.3711873" z3="6.21005446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42337144" y3="-2.43726591" z3="7.20771808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26988165" y3="-0.29576249" z3="7.06481214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.20194881" y3="0.77427721" z3="6.83080448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.67703491" y3="2.34534372" z3="7.92642482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.4665943" y3="1.93611026" z3="6.92270403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.51806316" y3="3.43640509" z3="7.87673835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.74676119" y3="2.17112789" z3="8.14179783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.78659433" y3="1.71587913" z3="8.99678841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.72565132" y3="1.86864741" z3="8.73068684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.93433877" y3="2.25141416" z3="9.95110693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04529237" y3="0.23039691" z3="9.25210085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03898633" y3="0.11341876" z3="9.73044096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31918236" y3="-0.18340816" z3="9.97091643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.11124169" y3="-0.69730155" z3="8.05663264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04314649" y3="-1.94581095" z3="8.26584804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.78163048" y3="-0.34012101" z3="7.24601171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.5933,-1.4265,.9658;-2.5004,-1.2771,.9191;-4.0291,-1.0366,.0289;-3.7797,-2.5143,.9997;-4.1923,-.726,2.1839;-5.2894,-.869,2.189;-4.026,.3644,2.1042;-3.6175,-1.2308,3.5066;-2.5226,-1.0764,3.5183;-3.7832,-2.3184,3.5994;-4.2388,-.5384,4.7246;-5.3352,-.6952,4.701;-4.0559,.5482,4.6863;-3.7287,-1.1028,6.0239;-2.2984,-.8014,8.1053;-2.658,-1.7566,8.5216;-2.2618,-.0874,8.9467;-.8794,-.9809,7.5548;-.5331,-.0223,7.1319;-.9074,-1.7003,6.713;.1003,-1.4795,8.618;-.2919,-2.4236,9.0406;.1282,-.7568,9.4557;1.5269,-1.7164,8.113;1.5021,-2.4511,7.2871;2.1112,-2.1883,8.9237;2.2522,-.4507,7.6521;3.2956,-.6723,7.3738;1.7671,.0041,6.7715;2.2714,.3096,8.4544;-3.9006,-2.3712,6.2101;-4.4234,-2.4373,7.2077;-3.2699,-.2958,7.0648;-3.2019,.7743,6.8308;-5.677,2.3453,7.9264;-5.4666,1.9361,6.9227;-5.5181,3.4364,7.8767;-6.7468,2.1711,8.1418;-4.7866,1.7159,8.9968;-3.7257,1.8686,8.7307;-4.9343,2.2514,9.9511;-5.0453,.2304,9.2521;-6.039,.1134,9.7304;-4.3192,-.1834,9.9709;-5.1112,-.6973,8.0566;-5.0431,-1.9458,8.2658;-5.7816,-.3401,7.246;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264385540820</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007136708943 0.001279130399 0.031091349838 0.008420544905</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114907448 -0.003052243 0.000216657 0.000759886 0.001764319 0.002159406 0.002847883 0.003182951 0.005471144 0.005782727 0.007369726 0.007720397 0.008206475 0.009046708 0.009714797 0.010559788 0.011705408 0.012275074 0.013588610 0.014904924 0.017367782 0.019705079 0.022381540 0.023395284 0.024921425 0.028381226 0.029359390 0.032134470 0.035371424 0.038631087 0.041923687 0.043338195 0.046777668 0.047418262 0.049378724 0.051120864 0.053483013 0.054601425 0.056751877 0.058081290 0.060575917 0.061802826 0.062903509 0.064252910 0.066832912 0.068792527 0.072608096 0.074149594 0.075096386 0.077301141 0.079205460 0.082263987 0.084886955 0.089681380 0.090495112 0.093036396 0.095724432 0.100563481 0.107043515 0.110139750 0.112618956 0.114412198 0.115404223 0.119919594 0.121048184 0.122651687 0.124564829 0.128621715 0.135634870 0.137090377 0.140637642 0.141609908 0.149800134 0.157750238 0.165471885 0.167495178 0.181234814 0.183546528 0.192785685 0.196241896 0.201420091 0.205102659 0.211328814 0.219948489 0.228216951 0.231733871 0.241569460 0.256429295 0.264542340 0.279258565 0.294283672 0.301541520 0.318670361 0.340570501 0.368960976 0.407745702 0.411253376 0.471598851 0.533214388 0.547019239 0.582594813 0.641617944 0.660234366 0.685705774 0.714785474 0.772785955 0.774704978 0.782647550 0.788520006 0.806116439 0.810887601 0.814932926 0.824595758 0.832374878 0.835449700 0.866810385 0.873972268 0.882993831 0.896720947 0.906933183 0.909734586 0.912391668 0.916767464 0.919569704 0.940462114 0.947491372 0.956710148 0.970494057 0.986476506 0.993839091 1.032093628 1.047743810 1.083435277 1.102100724 1.307916810</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="-3.57182267" y3="-1.42014822" z3="0.97322502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.47960606" y3="-1.25975486" z3="0.92860496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.00283997" y3="-1.04273711" z3="0.03202794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.74862054" y3="-2.50963986" z3="1.01066137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.18272626" y3="-0.72767666" z3="2.18685641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.27854589" y3="-0.87817764" z3="2.1853538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02241897" y3="0.36512331" z3="2.10857672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.61076419" y3="-1.22883495" z3="3.51242648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51497646" y3="-1.06865127" z3="3.53015011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.77038665" y3="-2.31824104" z3="3.60271056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.24317373" y3="-0.54144907" z3="4.72711689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.33680418" y3="-0.70964998" z3="4.70135424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06757321" y3="0.54741359" z3="4.6855451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73472442" y3="-1.09914395" z3="6.02815774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30034806" y3="-0.79553999" z3="8.10674452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.66230853" y3="-1.7494093" z3="8.52789407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25771237" y3="-0.07841212" z3="8.94724136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88460782" y3="-0.98274552" z3="7.55028101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53554383" y3="-0.02302152" z3="7.12372418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91862722" y3="-1.70639568" z3="6.71513641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09862092" y3="-1.47635246" z3="8.61150366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29392487" y3="-2.41658155" z3="9.04104436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.1305244" y3="-0.74894796" z3="9.44763682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.52243691" y3="-1.72064597" z3="8.10322909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.49202623" y3="-2.45875051" z3="7.27854751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10900477" y3="-2.19209651" z3="8.91292569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24883651" y3="-0.46396219" z3="7.6314444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.29301019" y3="-0.68910815" z3="7.35027924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76113401" y3="-0.00891246" z3="6.75119092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27543578" y3="0.29927771" z3="8.43111286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90335451" y3="-2.37062477" z3="6.21221727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42161849" y3="-2.43673532" z3="7.21111295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27456103" y3="-0.28969261" z3="7.06784713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.20808328" y3="0.77668113" z3="6.82891618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.6868499" y3="2.34543111" z3="7.93046228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.47755045" y3="1.93539742" z3="6.9270219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.53078295" y3="3.43584451" z3="7.87743946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.75596553" y3="2.169437" z3="8.14771703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.79247237" y3="1.71888358" z3="8.99962196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.73313748" y3="1.87278176" z3="8.73017324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.93881856" y3="2.25571233" z3="9.95340237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04738576" y3="0.23390255" z3="9.26018803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03921411" y3="0.11659621" z3="9.74123745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31725787" y3="-0.1767848" z3="9.97587433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.11599739" y3="-0.69402572" z3="8.06704086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04033469" y3="-1.95102423" z3="8.26687055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.78707349" y3="-0.33927098" z3="7.25550541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-3.5718,-1.4201,.9732;-2.4796,-1.2598,.9286;-4.0028,-1.0427,.032;-3.7486,-2.5096,1.0107;-4.1827,-.7277,2.1869;-5.2785,-.8782,2.1854;-4.0224,.3651,2.1086;-3.6108,-1.2288,3.5124;-2.515,-1.0687,3.5302;-3.7704,-2.3182,3.6027;-4.2432,-.5414,4.7271;-5.3368,-.7096,4.7014;-4.0676,.5474,4.6855;-3.7347,-1.0991,6.0282;-2.3003,-.7955,8.1067;-2.6623,-1.7494,8.5279;-2.2577,-.0784,8.9472;-.8846,-.9827,7.5503;-.5355,-.023,7.1237;-.9186,-1.7064,6.7151;.0986,-1.4764,8.6115;-.2939,-2.4166,9.041;.1305,-.7489,9.4476;1.5224,-1.7206,8.1032;1.492,-2.4588,7.2785;2.109,-2.1921,8.9129;2.2488,-.464,7.6314;3.293,-.6891,7.3503;1.7611,-.0089,6.7512;2.2754,.2993,8.4311;-3.9034,-2.3706,6.2122;-4.4216,-2.4367,7.2111;-3.2746,-.2897,7.0678;-3.2081,.7767,6.8289;-5.6868,2.3454,7.9305;-5.4776,1.9354,6.927;-5.5308,3.4358,7.8774;-6.756,2.1694,8.1477;-4.7925,1.7189,8.9996;-3.7331,1.8728,8.7302;-4.9388,2.2557,9.9534;-5.0474,.2339,9.2602;-6.0392,.1166,9.7412;-4.3173,-.1768,9.9759;-5.116,-.694,8.067;-5.0403,-1.951,8.2669;-5.7871,-.3393,7.2555;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264408128757</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008453475063 0.001375827315 0.032276318797 0.008421247805</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.114969801 -0.003215837 0.000230848 0.000769080 0.001763731 0.002170125 0.002851808 0.003186875 0.005480602 0.005784808 0.007368665 0.007719883 0.008206891 0.009055623 0.009716209 0.010567277 0.011793156 0.012299797 0.013587043 0.014909840 0.017424901 0.019754246 0.022430221 0.023477264 0.025003041 0.028382761 0.029459190 0.032185854 0.035385611 0.038635734 0.041969279 0.043347661 0.046777055 0.047419381 0.049520242 0.051143799 0.053630199 0.054601401 0.056796965 0.058331613 0.060619285 0.061835016 0.062965105 0.064254646 0.066845923 0.068886655 0.072706290 0.074151491 0.075130403 0.077326569 0.079231621 0.082267282 0.085013622 0.089700412 0.090503215 0.093040051 0.095737567 0.100680249 0.107057851 0.110332782 0.112617586 0.114412902 0.115578826 0.120131004 0.121066064 0.122660157 0.124580596 0.128743768 0.135638094 0.137477178 0.140638387 0.141737876 0.149802586 0.158018713 0.165496753 0.167577570 0.181251901 0.183636511 0.192822382 0.196240302 0.201597509 0.205125555 0.211701760 0.220155983 0.228259549 0.232161329 0.241581087 0.256734593 0.264600342 0.279350528 0.294332672 0.301633748 0.319863475 0.340650779 0.368963473 0.407803341 0.411479017 0.471615568 0.533217870 0.547365130 0.582600901 0.641868156 0.660235533 0.685757861 0.714937211 0.772891462 0.774987241 0.782692295 0.788520217 0.806116734 0.810936961 0.814980768 0.825113245 0.832376005 0.835485589 0.867153915 0.874406113 0.883105416 0.896807772 0.907548904 0.909797898 0.912511778 0.916857353 0.919672408 0.940723738 0.947517481 0.956711145 0.970687907 0.986991554 0.994057850 1.032956481 1.048014939 1.084825945 1.103089675 1.311590820</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="-3.54713527" y3="-1.42018149" z3="0.97692695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.45588829" y3="-1.2525705" z3="0.94045877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.9805598" y3="-1.04022" z3="0.03439949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71634422" y3="-2.51105831" z3="1.01086385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16983773" y3="-0.72884367" z3="2.18859359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.26491302" y3="-0.88739051" z3="2.18179588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01903373" y3="0.36288172" z3="2.11119482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60344543" y3="-1.22632224" z3="3.51736631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51185627" y3="-1.05591489" z3="3.54098503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.75405533" y3="-2.31527676" z3="3.60778725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.24710015" y3="-0.5433069" z3="4.72990515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.34233644" y3="-0.71689201" z3="4.69723739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.08075461" y3="0.54603693" z3="4.69284215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73771319" y3="-1.10132145" z3="6.03230748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30272441" y3="-0.78955926" z3="8.10781392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.66382994" y3="-1.73813762" z3="8.5369452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2562455" y3="-0.06724338" z3="8.94238173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88927963" y3="-0.98222758" z3="7.54717213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54008088" y3="-0.02755527" z3="7.11328399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92932868" y3="-1.71036909" z3="6.71543724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09709469" y3="-1.4754646" z3="8.6067641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29626965" y3="-2.41200526" z3="9.0432486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13695539" y3="-0.74385706" z3="9.43670846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.51603659" y3="-1.72757704" z3="8.09070776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.47818374" y3="-2.46850924" z3="7.2710933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10502105" y3="-2.19638651" z3="8.8989643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24593851" y3="-0.47128559" z3="7.61257178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.28579241" y3="-0.70252588" z3="7.3261189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75565733" y3="-0.02081152" z3="6.73315708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27895403" y3="0.29469397" z3="8.40766759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90641744" y3="-2.36952666" z3="6.22226863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4242644" y3="-2.43429841" z3="7.22108554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27974692" y3="-0.28950786" z3="7.0700732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.21585429" y3="0.77891037" z3="6.83122954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.69603361" y3="2.345523" z3="7.93726294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.4890498" y3="1.93525028" z3="6.93335544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54191958" y3="3.43659163" z3="7.88381435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.76365858" y3="2.16800146" z3="8.15897125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.79676364" y3="1.72171458" z3="9.00298587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.73861744" y3="1.87752368" z3="8.7297398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9411585" y3="2.2581064" z3="9.9575269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.04834591" y3="0.23580044" z3="9.26221446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03988595" y3="0.11560732" z3="9.74513795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31749492" y3="-0.17348459" z3="9.9789596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.11570738" y3="-0.6947168" z3="8.06836285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04294397" y3="-1.94218685" z3="8.28006041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.79052327" y3="-0.34076975" z3="7.25960292">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.5471,-1.4202,.9769;-2.4559,-1.2526,.9405;-3.9806,-1.0402,.0344;-3.7163,-2.5111,1.0109;-4.1698,-.7288,2.1886;-5.2649,-.8874,2.1818;-4.019,.3629,2.1112;-3.6034,-1.2263,3.5174;-2.5119,-1.0559,3.541;-3.7541,-2.3153,3.6078;-4.2471,-.5433,4.7299;-5.3423,-.7169,4.6972;-4.0808,.546,4.6928;-3.7377,-1.1013,6.0323;-2.3027,-.7896,8.1078;-2.6638,-1.7381,8.5369;-2.2562,-.0672,8.9424;-.8893,-.9822,7.5472;-.5401,-.0276,7.1133;-.9293,-1.7104,6.7154;.0971,-1.4755,8.6068;-.2963,-2.412,9.0432;.137,-.7439,9.4367;1.516,-1.7276,8.0907;1.4782,-2.4685,7.2711;2.105,-2.1964,8.899;2.2459,-.4713,7.6126;3.2858,-.7025,7.3261;1.7557,-.0208,6.7332;2.279,.2947,8.4077;-3.9064,-2.3695,6.2223;-4.4243,-2.4343,7.2211;-3.2797,-.2895,7.0701;-3.2159,.7789,6.8312;-5.696,2.3455,7.9373;-5.489,1.9353,6.9334;-5.5419,3.4366,7.8838;-6.7637,2.168,8.159;-4.7968,1.7217,9.003;-3.7386,1.8775,8.7297;-4.9412,2.2581,9.9575;-5.0483,.2358,9.2622;-6.0399,.1156,9.7451;-4.3175,-.1735,9.979;-5.1157,-.6947,8.0684;-5.0429,-1.9422,8.2801;-5.7905,-.3408,7.2596;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264438262965</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008512000150 0.001337208107 0.030605298025 0.008421731048</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115026855 -0.002882806 0.000243184 0.000776058 0.001763330 0.002182611 0.002853509 0.003190278 0.005500557 0.005786293 0.007369266 0.007720725 0.008206729 0.009060117 0.009724149 0.010566136 0.011807925 0.012306875 0.013597092 0.014917757 0.017463022 0.019809558 0.022466194 0.023583619 0.025075525 0.028383586 0.029533761 0.032248835 0.035385652 0.038640234 0.042011777 0.043360038 0.046783825 0.047419659 0.049587021 0.051159949 0.053814933 0.054602979 0.056815909 0.058538123 0.060640102 0.061841864 0.062992537 0.064257020 0.066856621 0.068888728 0.072820152 0.074157106 0.075168374 0.077342159 0.079232987 0.082277473 0.085031768 0.089776322 0.090514496 0.093045614 0.095746334 0.100769210 0.107062580 0.110523047 0.112634189 0.114415269 0.115677860 0.120344299 0.121142355 0.122713422 0.124598194 0.128901703 0.135670423 0.137758363 0.140638837 0.141843258 0.149825265 0.158386668 0.165497463 0.167635300 0.181303173 0.183638694 0.192848408 0.196248437 0.201687159 0.205152103 0.211893402 0.220427179 0.228326486 0.232529049 0.241587541 0.257079842 0.264715338 0.279542777 0.294376904 0.301711870 0.320982726 0.340709798 0.368967636 0.407814918 0.411729778 0.471621763 0.533218744 0.547742218 0.582666676 0.642250185 0.660237068 0.685772286 0.714953279 0.773106240 0.775255513 0.782772224 0.788602766 0.806191225 0.810957644 0.814983952 0.825496016 0.832376312 0.835649247 0.867414512 0.874583123 0.883126632 0.896834008 0.908080231 0.909884342 0.912563544 0.916952732 0.919708154 0.940999283 0.947619764 0.956726289 0.970823783 0.987499958 0.994285673 1.033604289 1.048470286 1.086738037 1.103816990 1.315596919</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="-3.52592075" y3="-1.41550079" z3="0.98538517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.43588485" y3="-1.23864936" z3="0.95437122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.95300494" y3="-1.04207089" z3="0.03993871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.68573892" y3="-2.50782388" z3="1.02000829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16096996" y3="-0.73098447" z3="2.19172618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.25418725" y3="-0.89709031" z3="2.17782762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01472544" y3="0.3643303" z3="2.11507965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59662559" y3="-1.2238658" z3="3.52370988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50353693" y3="-1.04826227" z3="3.55330211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.74186465" y3="-2.31569895" z3="3.61207536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.25190144" y3="-0.54668013" z3="4.73222218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.34105743" y3="-0.73314534" z3="4.69590975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.09332278" y3="0.54466103" z3="4.69309769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74329863" y3="-1.09766191" z3="6.03609953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30511987" y3="-0.78283059" z3="8.10972063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.6682478" y3="-1.7305583" z3="8.54404341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25185549" y3="-0.05615828" z3="8.94036146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89511473" y3="-0.98357207" z3="7.5434438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5459137" y3="-0.03306532" z3="7.10184936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94022336" y3="-1.71558808" z3="6.71387778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09451545" y3="-1.47319448" z3="8.60051812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3003981" y3="-2.40617096" z3="9.04403087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.14031172" y3="-0.73733487" z3="9.42804401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.51228464" y3="-1.73188797" z3="8.08024403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.46847398" y3="-2.47653742" z3="7.26251416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.10276685" y3="-2.20095971" z3="8.88853504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24367834" y3="-0.48332016" z3="7.59194412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.28211855" y3="-0.71921538" z3="7.30118918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75042802" y3="-0.03100024" z3="6.71334535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28424442" y3="0.28571643" z3="8.38579695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90601998" y3="-2.3688777" z3="6.22512995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42293407" y3="-2.43369127" z3="7.22533822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.28466494" y3="-0.28351693" z3="7.07219981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.22309998" y3="0.78397379" z3="6.83172088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.70558926" y3="2.34630932" z3="7.9409215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.49989239" y3="1.93734926" z3="6.93603039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.55475717" y3="3.43837234" z3="7.88837142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.77259792" y3="2.16480812" z3="8.1642401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80280151" y3="1.72422789" z3="9.00583186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.74491515" y3="1.8826717" z3="8.73088076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.94587036" y3="2.26161804" z3="9.95978065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05053841" y3="0.23863422" z3="9.26937601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03924826" y3="0.11856581" z3="9.75538011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31556907" y3="-0.16815742" z3="9.98249032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.12129517" y3="-0.69140676" z3="8.07838543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0416954" y3="-1.94733024" z3="8.28112754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.79590435" y3="-0.34009271" z3="7.26793528">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.5259,-1.4155,.9854;-2.4359,-1.2386,.9544;-3.953,-1.0421,.0399;-3.6857,-2.5078,1.02;-4.161,-.731,2.1917;-5.2542,-.8971,2.1778;-4.0147,.3643,2.1151;-3.5966,-1.2239,3.5237;-2.5035,-1.0483,3.5533;-3.7419,-2.3157,3.6121;-4.2519,-.5467,4.7322;-5.3411,-.7331,4.6959;-4.0933,.5447,4.6931;-3.7433,-1.0977,6.0361;-2.3051,-.7828,8.1097;-2.6682,-1.7306,8.544;-2.2519,-.0562,8.9404;-.8951,-.9836,7.5434;-.5459,-.0331,7.1018;-.9402,-1.7156,6.7139;.0945,-1.4732,8.6005;-.3004,-2.4062,9.044;.1403,-.7373,9.428;1.5123,-1.7319,8.0802;1.4685,-2.4765,7.2625;2.1028,-2.201,8.8885;2.2437,-.4833,7.5919;3.2821,-.7192,7.3012;1.7504,-.031,6.7133;2.2842,.2857,8.3858;-3.906,-2.3689,6.2251;-4.4229,-2.4337,7.2253;-3.2847,-.2835,7.0722;-3.2231,.784,6.8317;-5.7056,2.3463,7.9409;-5.4999,1.9373,6.936;-5.5548,3.4384,7.8884;-6.7726,2.1648,8.1642;-4.8028,1.7242,9.0058;-3.7449,1.8827,8.7309;-4.9459,2.2616,9.9598;-5.0505,.2386,9.2694;-6.0392,.1186,9.7554;-4.3156,-.1682,9.9825;-5.1213,-.6914,8.0784;-5.0417,-1.9473,8.2811;-5.7959,-.3401,7.2679;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264471252320</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007902092791 0.001204431293 0.033007411211 0.008422140122</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115044045 -0.002361871 0.000252570 0.000780451 0.001764237 0.002184409 0.002856641 0.003193440 0.005509402 0.005787701 0.007376700 0.007726681 0.008206986 0.009062426 0.009751203 0.010567080 0.011806897 0.012307029 0.013619412 0.014932256 0.017482762 0.019862994 0.022484331 0.023666564 0.025100871 0.028383304 0.029571648 0.032276043 0.035394165 0.038641478 0.042036915 0.043382114 0.046812160 0.047423647 0.049599978 0.051163453 0.054008983 0.054605104 0.056824141 0.058643795 0.060642828 0.061842532 0.062999983 0.064260524 0.066862430 0.068896744 0.072846566 0.074180572 0.075204604 0.077346766 0.079238816 0.082316821 0.085033270 0.089904685 0.090519216 0.093049402 0.095754351 0.100852616 0.107065407 0.110645483 0.112673328 0.114425043 0.115730389 0.120502282 0.121244996 0.122797890 0.124632412 0.128991099 0.135724894 0.137867234 0.140641870 0.141902619 0.149987007 0.158701421 0.165502140 0.167664650 0.181380992 0.183643330 0.192866951 0.196265796 0.201714496 0.205191310 0.211970415 0.220762702 0.228406014 0.232838473 0.241630312 0.257367215 0.264881869 0.279678260 0.294403245 0.301735677 0.321796162 0.340794572 0.368991102 0.407815359 0.411906378 0.471628589 0.533223942 0.548104743 0.582731833 0.642681159 0.660238221 0.685780421 0.714982213 0.773309984 0.775499093 0.782864352 0.788797139 0.806462642 0.810957788 0.815094154 0.825725383 0.832380825 0.835855585 0.867607912 0.874591978 0.883129212 0.896838329 0.908350095 0.910017123 0.912563309 0.917020567 0.919713233 0.941202580 0.947814636 0.956766348 0.970853095 0.987859641 0.994392621 1.033885266 1.048716678 1.088610880 1.104475818 1.319270536</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="-3.50158835" y3="-1.41310954" z3="0.9898176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.41327193" y3="-1.22657863" z3="0.96383615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.92924156" y3="-1.0446376" z3="0.04153003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.65273151" y3="-2.50659436" z3="1.02498395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14844307" y3="-0.73198793" z3="2.19331525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.24112064" y3="-0.90612171" z3="2.17361335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01244449" y3="0.36215549" z3="2.11750735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58949507" y3="-1.22196672" z3="3.52810693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49993445" y3="-1.03701138" z3="3.5641316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.72604388" y3="-2.31354275" z3="3.61611845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.25586142" y3="-0.54941836" z3="4.73381305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.34754721" y3="-0.74188154" z3="4.69268955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10619872" y3="0.54270841" z3="4.69676278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74744329" y3="-1.09858873" z3="6.03941754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30735823" y3="-0.77657322" z3="8.10929915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25045472" y3="-0.04534311" z3="8.93656073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89994673" y3="-0.98439889" z3="7.53885477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54749734" y3="-0.03447496" z3="7.09264586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95231893" y3="-1.72192167" z3="6.71816669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09311218" y3="-1.47046693" z3="8.59530002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3023885" y3="-2.39963791" z3="9.04619801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.14509281" y3="-0.72914776" z3="9.41625241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5058258" y3="-1.73779111" z3="8.06951176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.45510425" y3="-2.48598739" z3="7.25682547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09879981" y3="-2.20389175" z3="8.87675641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.24009667" y3="-0.49257733" z3="7.57265044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.27584314" y3="-0.73389259" z3="7.27793815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.74428832" y3="-0.04487531" z3="6.69461011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28729528" y3="0.27976034" z3="8.36115709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91062493" y3="-2.36760131" z3="6.23281016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42380647" y3="-2.43263476" z3="7.23233601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29020362" y3="-0.28188061" z3="7.07421453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.23095199" y3="0.78443247" z3="6.83029601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.71393725" y3="2.3470259" z3="7.94909833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.51061972" y3="1.93658824" z3="6.94473813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.56458876" y3="3.43778569" z3="7.89279067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.78007243" y3="2.16550727" z3="8.17585004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.80666581" y3="1.72727112" z3="9.01057273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.75094013" y3="1.88617202" z3="8.73115479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.94766066" y3="2.26383467" z3="9.96552258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05155523" y3="0.24061821" z3="9.2725674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.04027002" y3="0.11684523" z3="9.76051425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3153424" y3="-0.16523276" z3="9.98551424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.12119831" y3="-0.69173408" z3="8.0801859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04261196" y3="-1.93930858" z3="8.29284419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80037582" y3="-0.3419372" z3="7.27408207">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.5016,-1.4131,.9898;-2.4133,-1.2266,.9638;-3.9292,-1.0446,.0415;-3.6527,-2.5066,1.025;-4.1484,-.732,2.1933;-5.2411,-.9061,2.1736;-4.0124,.3622,2.1175;-3.5895,-1.222,3.5281;-2.4999,-1.037,3.5641;-3.726,-2.3135,3.6161;-4.2559,-.5494,4.7338;-5.3475,-.7419,4.6927;-4.1062,.5427,4.6968;-3.7474,-1.0986,6.0394;-2.3074,-.7766,8.1093;-2.6702,-1.7186,8.5519;-2.2505,-.0453,8.9366;-.8999,-.9844,7.5389;-.5475,-.0345,7.0926;-.9523,-1.7219,6.7182;.0931,-1.4705,8.5953;-.3024,-2.3996,9.0462;.1451,-.7291,9.4163;1.5058,-1.7378,8.0695;1.4551,-2.486,7.2568;2.0988,-2.2039,8.8768;2.2401,-.4926,7.5727;3.2758,-.7339,7.2779;1.7443,-.0449,6.6946;2.2873,.2798,8.3612;-3.9106,-2.3676,6.2328;-4.4238,-2.4326,7.2323;-3.2902,-.2819,7.0742;-3.231,.7844,6.8303;-5.7139,2.347,7.9491;-5.5106,1.9366,6.9447;-5.5646,3.4378,7.8928;-6.7801,2.1655,8.1759;-4.8067,1.7273,9.0106;-3.7509,1.8862,8.7312;-4.9477,2.2638,9.9655;-5.0516,.2406,9.2726;-6.0403,.1168,9.7605;-4.3153,-.1652,9.9855;-5.1212,-.6917,8.0802;-5.0426,-1.9393,8.2928;-5.8004,-.3419,7.2741;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264500998244</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006701171946 0.001086390509 0.030652936392 0.008420557054</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115042278 -0.002036312 0.000255427 0.000779388 0.001764912 0.002184277 0.002858345 0.003193979 0.005509090 0.005789738 0.007381208 0.007725292 0.008213152 0.009063801 0.009780523 0.010568762 0.011827782 0.012311828 0.013630578 0.014946056 0.017490922 0.019912225 0.022488024 0.023706724 0.025107113 0.028391603 0.029600427 0.032284953 0.035433689 0.038641472 0.042049037 0.043405838 0.046867161 0.047434000 0.049598877 0.051164354 0.054192801 0.054606259 0.056833124 0.058662877 0.060645883 0.061850500 0.063000827 0.064271278 0.066877446 0.068938727 0.072845419 0.074212696 0.075232511 0.077347634 0.079270851 0.082363219 0.085107217 0.090070161 0.090518654 0.093055646 0.095770868 0.100907816 0.107066864 0.110694412 0.112691078 0.114449516 0.115757433 0.120626453 0.121325096 0.122901481 0.124712141 0.129031085 0.135763005 0.137882187 0.140647439 0.141924364 0.150373112 0.158900718 0.165520862 0.167672951 0.181465952 0.183658804 0.192885699 0.196292536 0.201720702 0.205250905 0.211977619 0.221078739 0.228537283 0.233019167 0.241711673 0.257565236 0.264987571 0.279708499 0.294437676 0.301746125 0.322344006 0.340866542 0.369012244 0.407817399 0.411997649 0.471644167 0.533231264 0.548477782 0.582755531 0.643149594 0.660238821 0.685782554 0.715118570 0.773432979 0.775715981 0.782928819 0.789091313 0.806887631 0.811010456 0.815442824 0.825868740 0.832416418 0.836037932 0.867742501 0.874626006 0.883161916 0.896840101 0.908463042 0.910127832 0.912627305 0.917026221 0.919713663 0.941310619 0.948053553 0.956873747 0.970866225 0.988128665 0.994425128 1.033920517 1.048793504 1.090153018 1.104979720 1.322012415</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="-3.47965422" y3="-1.41081749" z3="0.99605229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.39195439" y3="-1.21695804" z3="0.97742196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.90441205" y3="-1.04276198" z3="0.04614845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62207857" y3="-2.50552717" z3="1.02851768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13833333" y3="-0.73490802" z3="2.1959001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.22864357" y3="-0.91783651" z3="2.17047134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00834349" y3="0.36174582" z3="2.12072479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58195516" y3="-1.21902751" z3="3.53414409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49300685" y3="-1.02638482" z3="3.57527157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.71120932" y3="-2.31214593" z3="3.62115896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.26003534" y3="-0.55173005" z3="4.73665058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.34638015" y3="-0.75507162" z3="4.68961198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.11828468" y3="0.54189902" z3="4.69993724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75154605" y3="-1.09689346" z3="6.04352054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31023743" y3="-0.76991962" z3="8.11223183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.6745226" y3="-1.71062148" z3="8.5601816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24742784" y3="-0.03364451" z3="8.93296186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90555353" y3="-0.98389311" z3="7.53709602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55639579" y3="-0.04226432" z3="7.08022423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96105346" y3="-1.72528487" z3="6.7147165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09078155" y3="-1.46768639" z3="8.59044954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30535815" y3="-2.39190123" z3="9.0496455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.14973387" y3="-0.72213371" z3="9.40869816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.50041036" y3="-1.74273987" z3="8.05890494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.44303167" y3="-2.49482681" z3="7.24881744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09546038" y3="-2.20790862" z3="8.86552832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.23655028" y3="-0.50362339" z3="7.55183428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.27009029" y3="-0.75017971" z3="7.25317556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.73833671" y3="-0.05699855" z3="6.67362949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29038114" y3="0.27250567" z3="8.33725569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91005101" y3="-2.36738437" z3="6.2374791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42442351" y3="-2.42992563" z3="7.23870678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29471182" y3="-0.27776068" z3="7.07592425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.23815876" y3="0.79040546" z3="6.83311596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.72318012" y3="2.34704432" z3="7.95375502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.52180718" y3="1.93888901" z3="6.94763983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.57656985" y3="3.44015595" z3="7.90100563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.78763398" y3="2.16210299" z3="8.1840582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81186694" y3="1.72855902" z3="9.01309407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.75624769" y3="1.89031832" z3="8.73162586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95098252" y3="2.26610664" z3="9.96738926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0530774" y3="0.24255185" z3="9.27882363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03918743" y3="0.11959951" z3="9.76959059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.3134904" y3="-0.16081309" z3="9.9892017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.12633303" y3="-0.68927968" z3="8.08891746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04333325" y3="-1.94373473" z3="8.29416873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80481942" y3="-0.33995931" z3="7.27997321">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.4797,-1.4108,.9961;-2.392,-1.217,.9774;-3.9044,-1.0428,.0461;-3.6221,-2.5055,1.0285;-4.1383,-.7349,2.1959;-5.2286,-.9178,2.1705;-4.0083,.3617,2.1207;-3.582,-1.219,3.5341;-2.493,-1.0264,3.5753;-3.7112,-2.3121,3.6212;-4.26,-.5517,4.7367;-5.3464,-.7551,4.6896;-4.1183,.5419,4.6999;-3.7515,-1.0969,6.0435;-2.3102,-.7699,8.1122;-2.6745,-1.7106,8.5602;-2.2474,-.0336,8.933;-.9056,-.9839,7.5371;-.5564,-.0423,7.0802;-.9611,-1.7253,6.7147;.0908,-1.4677,8.5904;-.3054,-2.3919,9.0496;.1497,-.7221,9.4087;1.5004,-1.7427,8.0589;1.443,-2.4948,7.2488;2.0955,-2.2079,8.8655;2.2366,-.5036,7.5518;3.2701,-.7502,7.2532;1.7383,-.057,6.6736;2.2904,.2725,8.3373;-3.9101,-2.3674,6.2375;-4.4244,-2.4299,7.2387;-3.2947,-.2778,7.0759;-3.2382,.7904,6.8331;-5.7232,2.347,7.9538;-5.5218,1.9389,6.9476;-5.5766,3.4402,7.901;-6.7876,2.1621,8.1841;-4.8119,1.7286,9.0131;-3.7562,1.8903,8.7316;-4.951,2.2661,9.9674;-5.0531,.2426,9.2788;-6.0392,.1196,9.7696;-4.3135,-.1608,9.9892;-5.1263,-.6893,8.0889;-5.0433,-1.9437,8.2942;-5.8048,-.34,7.28;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264523700176</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005734832355 0.001032397020 0.032165988822 0.008421167215</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115045595 -0.002032436 0.000256137 0.000778923 0.001766555 0.002194898 0.002859766 0.003194758 0.005521600 0.005796858 0.007380661 0.007725102 0.008218037 0.009070386 0.009786951 0.010574242 0.011879075 0.012322286 0.013630105 0.014963218 0.017492181 0.019962358 0.022490574 0.023721845 0.025105771 0.028415148 0.029622720 0.032288813 0.035501534 0.038641480 0.042050393 0.043424018 0.046961079 0.047453386 0.049603523 0.051183941 0.054348524 0.054610660 0.056854955 0.058662418 0.060664231 0.061862344 0.063004770 0.064285075 0.066902128 0.068984180 0.072893533 0.074237484 0.075263397 0.077347552 0.079329916 0.082397378 0.085289988 0.090266005 0.090521662 0.093058525 0.095803404 0.100981661 0.107071659 0.110713212 0.112689856 0.114485679 0.115788847 0.120740429 0.121386884 0.122957172 0.124853132 0.129030890 0.135785147 0.137884066 0.140656844 0.141930270 0.151036227 0.159031818 0.165533235 0.167674838 0.181542546 0.183669647 0.192897800 0.196334619 0.201721083 0.205341604 0.211981292 0.221362898 0.228677637 0.233122910 0.241777565 0.257703069 0.265065473 0.279708593 0.294464085 0.301772641 0.322684948 0.340988094 0.369018199 0.407819648 0.412022052 0.471685729 0.533231898 0.548872151 0.582758178 0.643609056 0.660250286 0.685785329 0.715335265 0.773461923 0.775862287 0.782962706 0.789365265 0.807220019 0.811157232 0.816156075 0.826016482 0.832511531 0.836092468 0.867856952 0.874790472 0.883276803 0.896841647 0.908480291 0.910207186 0.912869629 0.917029712 0.919718360 0.941341579 0.948300328 0.957043311 0.970938617 0.988414049 0.994426547 1.033922319 1.048795658 1.091183013 1.105480401 1.324022590</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="-3.45639672" y3="-1.40595706" z3="1.00277066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.37126346" y3="-1.20130006" z3="0.98822142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.87808797" y3="-1.0460157" z3="0.04945011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58991258" y3="-2.50200166" z3="1.03778324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12762699" y3="-0.73568896" z3="2.19789671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.21694046" y3="-0.92668208" z3="2.16561397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00694693" y3="0.36125064" z3="2.12356609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.57513831" y3="-1.21733658" z3="3.53865805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48797129" y3="-1.01692552" z3="3.58669474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.69685986" y3="-2.31169683" z3="3.62456976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.26440094" y3="-0.55602379" z3="4.73737666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3506282" y3="-0.76826103" z3="4.68716347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1320389" y3="0.53831961" z3="4.70043728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75699411" y3="-1.09621775" z3="6.04618424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31260259" y3="-0.76367362" z3="8.11086487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.67631347" y3="-1.69997009" z3="8.56615898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24586497" y3="-0.02374714" z3="8.93020206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91150629" y3="-0.98580951" z3="7.53077443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55711731" y3="-0.04201776" z3="7.0709508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97573416" y3="-1.73276437" z3="6.7206844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08779512" y3="-1.46494773" z3="8.58471127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31036553" y3="-2.38631392" z3="9.05059499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15268543" y3="-0.71366708" z3="9.3950491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.4952909" y3="-1.74749931" z3="8.04924257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.43199799" y3="-2.50426487" z3="7.24586112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.09180604" y3="-2.20932686" z3="8.85678897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.23380046" y3="-0.51363495" z3="7.53216069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.264459" y3="-0.76611431" z3="7.22929156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.73231904" y3="-0.06975256" z3="6.65497137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29519122" y3="0.26615816" z3="8.3130173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91329053" y3="-2.36609213" z3="6.24324082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42368172" y3="-2.43140128" z3="7.2436363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.30136363" y3="-0.27460352" z3="7.07825808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.24700329" y3="0.79054259" z3="6.83038646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.73066431" y3="2.34859862" z3="7.96100527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.53092823" y3="1.93929552" z3="6.95528755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.58619883" y3="3.43999509" z3="7.90431293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.79531134" y3="2.16192126" z3="8.1927973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.815399" y3="1.73232873" z3="9.01793754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.761391" y3="1.89544054" z3="8.73314372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95341522" y3="2.26846862" z3="9.9738911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05352585" y3="0.24481915" z3="9.28211519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03853728" y3="0.11806238" z3="9.77606343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.31158553" y3="-0.1580191" z3="9.99092255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.12657459" y3="-0.68885957" z3="8.09145591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.043204" y3="-1.93664717" z3="8.30509547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.81004385" y3="-0.34262975" z3="7.28809135">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.4564,-1.406,1.0028;-2.3713,-1.2013,.9882;-3.8781,-1.046,.0495;-3.5899,-2.502,1.0378;-4.1276,-.7357,2.1979;-5.2169,-.9267,2.1656;-4.0069,.3613,2.1236;-3.5751,-1.2173,3.5387;-2.488,-1.0169,3.5867;-3.6969,-2.3117,3.6246;-4.2644,-.556,4.7374;-5.3506,-.7683,4.6872;-4.132,.5383,4.7004;-3.757,-1.0962,6.0462;-2.3126,-.7637,8.1109;-2.6763,-1.7,8.5662;-2.2459,-.0237,8.9302;-.9115,-.9858,7.5308;-.5571,-.042,7.071;-.9757,-1.7328,6.7207;.0878,-1.4649,8.5847;-.3104,-2.3863,9.0506;.1527,-.7137,9.395;1.4953,-1.7475,8.0492;1.432,-2.5043,7.2459;2.0918,-2.2093,8.8568;2.2338,-.5136,7.5322;3.2645,-.7661,7.2293;1.7323,-.0698,6.655;2.2952,.2662,8.313;-3.9133,-2.3661,6.2432;-4.4237,-2.4314,7.2436;-3.3014,-.2746,7.0783;-3.247,.7905,6.8304;-5.7307,2.3486,7.961;-5.5309,1.9393,6.9553;-5.5862,3.44,7.9043;-6.7953,2.1619,8.1928;-4.8154,1.7323,9.0179;-3.7614,1.8954,8.7331;-4.9534,2.2685,9.9739;-5.0535,.2448,9.2821;-6.0385,.1181,9.7761;-4.3116,-.158,9.9909;-5.1266,-.6889,8.0915;-5.0432,-1.9366,8.3051;-5.81,-.3426,7.2881;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264543815784</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004683910991 0.001014415187 0.031818946485 0.008422264129</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115051879 -0.002047196 0.000256038 0.000778382 0.001768125 0.002203804 0.002859399 0.003197202 0.005555012 0.005817902 0.007378904 0.007733948 0.008219249 0.009079686 0.009786690 0.010589383 0.011907956 0.012345382 0.013639066 0.014974511 0.017492452 0.019998535 0.022501841 0.023725125 0.025106192 0.028437080 0.029645078 0.032323354 0.035562477 0.038641641 0.042050814 0.043429462 0.047054563 0.047482227 0.049610216 0.051228283 0.054450961 0.054632455 0.056902737 0.058683588 0.060688039 0.061870407 0.063010613 0.064307540 0.066928167 0.069025434 0.073008437 0.074249215 0.075294690 0.077349348 0.079398084 0.082414946 0.085553506 0.090437350 0.090547338 0.093061841 0.095849685 0.101045594 0.107081651 0.110714662 0.112712697 0.114522096 0.115829806 0.120846149 0.121431835 0.122986232 0.125075331 0.129032348 0.135784360 0.137904921 0.140669217 0.141931509 0.151887745 0.159121419 0.165534856 0.167675535 0.181600495 0.183669752 0.192905072 0.196416888 0.201721549 0.205473941 0.211992181 0.221574294 0.228844430 0.233146455 0.241847953 0.257800076 0.265080032 0.279747312 0.294510303 0.301795993 0.322924442 0.341105117 0.369022338 0.407823225 0.412027323 0.471776535 0.533235781 0.549309790 0.582807538 0.644053193 0.660254791 0.685804328 0.715573082 0.773467041 0.775972285 0.782970631 0.789620464 0.807335951 0.811365398 0.817177933 0.826204069 0.832684233 0.836105051 0.867952815 0.875042890 0.883477765 0.896850995 0.908485073 0.910229913 0.913306268 0.917087340 0.919733620 0.941345023 0.948519499 0.957299418 0.971082963 0.988774549 0.994435236 1.033966045 1.048861353 1.091977766 1.105954974 1.325427273</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="-3.43368026" y3="-1.40368071" z3="1.00726367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.34928838" y3="-1.19162087" z3="1.00010816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.85519347" y3="-1.04327403" z3="0.05260638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55809364" y3="-2.500378" z3="1.03856354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11630822" y3="-0.73827508" z3="2.20012666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.20371078" y3="-0.93826523" z3="2.16245493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00366266" y3="0.35973395" z3="2.1267976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56800553" y3="-1.2148622" z3="3.54408444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48325399" y3="-1.00498111" z3="3.59732542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.68079686" y3="-2.30950085" z3="3.62940908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.26901217" y3="-0.55870786" z3="4.73995244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.35267209" y3="-0.77922041" z3="4.68294478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1441988" y3="0.53720849" z3="4.70508829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7608668" y3="-1.09695463" z3="6.05006784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31576877" y3="-0.75792031" z3="8.11345476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68091216" y3="-1.69144303" z3="8.57442618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24467844" y3="-0.0130336" z3="8.92565816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91594683" y3="-0.98472973" z3="7.53078442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5663211" y3="-0.05058878" z3="7.05953722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.98136894" y3="-1.73599264" z3="6.71773383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08709302" y3="-1.46031903" z3="8.58091246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31008979" y3="-2.37542937" z3="9.05623358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15802408" y3="-0.70415677" z3="9.38906107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.48844886" y3="-1.75253152" z3="8.03995758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.4177878" y3="-2.51339438" z3="7.23864903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.08809018" y3="-2.21246176" z3="8.84579294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.22878891" y3="-0.5244199" z3="7.5117172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.25774503" y3="-0.78183533" z3="7.20582522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.72536323" y3="-0.08467362" z3="6.63339398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29608694" y3="0.25997957" z3="8.28724692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91549143" y3="-2.36668239" z3="6.24930588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42580806" y3="-2.42735456" z3="7.25104834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.30509237" y3="-0.27270997" z3="7.07839871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.25333106" y3="0.79498163" z3="6.83188224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.73915043" y3="2.34825077" z3="7.96682722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.54224118" y3="1.93978015" z3="6.96029139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.59624237" y3="3.44123097" z3="7.9116849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.80154566" y3="2.16077778" z3="8.20342188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.81961087" y3="1.73312302" z3="9.02077541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.76680591" y3="1.89736841" z3="8.73232277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.954049" y3="2.2706761" z3="9.97527555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05448223" y3="0.2465604" z3="9.28831937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03778824" y3="0.11995452" z3="9.78461636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30948501" y3="-0.15360774" z3="9.994637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.13119489" y3="-0.68705587" z3="8.09935556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04458138" y3="-1.9399498" z3="8.30711243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.81418234" y3="-0.34027737" z3="7.29289906">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.4337,-1.4037,1.0073;-2.3493,-1.1916,1.0001;-3.8552,-1.0433,.0526;-3.5581,-2.5004,1.0386;-4.1163,-.7383,2.2001;-5.2037,-.9383,2.1625;-4.0037,.3597,2.1268;-3.568,-1.2149,3.5441;-2.4833,-1.005,3.5973;-3.6808,-2.3095,3.6294;-4.269,-.5587,4.74;-5.3527,-.7792,4.6829;-4.1442,.5372,4.7051;-3.7609,-1.097,6.0501;-2.3158,-.7579,8.1135;-2.6809,-1.6914,8.5744;-2.2447,-.013,8.9257;-.9159,-.9847,7.5308;-.5663,-.0506,7.0595;-.9814,-1.736,6.7177;.0871,-1.4603,8.5809;-.3101,-2.3754,9.0562;.158,-.7042,9.3891;1.4884,-1.7525,8.04;1.4178,-2.5134,7.2386;2.0881,-2.2125,8.8458;2.2288,-.5244,7.5117;3.2577,-.7818,7.2058;1.7254,-.0847,6.6334;2.2961,.26,8.2872;-3.9155,-2.3667,6.2493;-4.4258,-2.4274,7.251;-3.3051,-.2727,7.0784;-3.2533,.795,6.8319;-5.7392,2.3483,7.9668;-5.5422,1.9398,6.9603;-5.5962,3.4412,7.9117;-6.8015,2.1608,8.2034;-4.8196,1.7331,9.0208;-3.7668,1.8974,8.7323;-4.954,2.2707,9.9753;-5.0545,.2466,9.2883;-6.0378,.12,9.7846;-4.3095,-.1536,9.9946;-5.1312,-.6871,8.0994;-5.0446,-1.9399,8.3071;-5.8142,-.3403,7.2929;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264565759048</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003633003616 0.000948786989 0.031024672481 0.008421626558</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115056638 -0.001788958 0.000255759 0.000777768 0.001768352 0.002207530 0.002860124 0.003198710 0.005576058 0.005825086 0.007377918 0.007739613 0.008220121 0.009097030 0.009796992 0.010598623 0.011931852 0.012345308 0.013677509 0.014987606 0.017492709 0.020023008 0.022507583 0.023730330 0.025113034 0.028447414 0.029660978 0.032409007 0.035592607 0.038641864 0.042054884 0.043429610 0.047126789 0.047515906 0.049613544 0.051274135 0.054489636 0.054662238 0.056963791 0.058731880 0.060710730 0.061876030 0.063017273 0.064320280 0.066944934 0.069043192 0.073139239 0.074250314 0.075319276 0.077354517 0.079462121 0.082424398 0.085830012 0.090502861 0.090633852 0.093063393 0.095897637 0.101119144 0.107101830 0.110715025 0.112787194 0.114542312 0.115894048 0.120922982 0.121476300 0.122990697 0.125315962 0.129049812 0.135785019 0.137925394 0.140679762 0.141931632 0.152794363 0.159183895 0.165541016 0.167676266 0.181638427 0.183671439 0.192905976 0.196529548 0.201721814 0.205641768 0.211998944 0.221707081 0.228955781 0.233148533 0.241876142 0.257881737 0.265095155 0.279825715 0.294539421 0.301818845 0.323085874 0.341242147 0.369072246 0.407832769 0.412029100 0.471929292 0.533255354 0.549730238 0.582943631 0.644382800 0.660269636 0.685827823 0.715747254 0.773504922 0.776043405 0.782971824 0.789817872 0.807336160 0.811504864 0.818179724 0.826403463 0.832922303 0.836128063 0.868078587 0.875297668 0.883792472 0.896887495 0.908486567 0.910230406 0.913875357 0.917190413 0.919782937 0.941349304 0.948675321 0.957550256 0.971216829 0.989225851 0.994486090 1.034025568 1.049068169 1.092493612 1.106436472 1.326341804</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="-3.41121172" y3="-1.39881044" z3="1.01410505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.32908746" y3="-1.17695797" z3="1.01220024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.82782141" y3="-1.04443927" z3="0.05646259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52706896" y3="-2.49702947" z3="1.04685247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10660364" y3="-0.74025173" z3="2.20201948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.19159644" y3="-0.9498254" z3="2.15822265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00269116" y3="0.35888523" z3="2.12931089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56027399" y3="-1.21207225" z3="3.54895826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47683604" y3="-0.99406019" z3="3.60828239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66539727" y3="-2.30842689" z3="3.63308749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.27269811" y3="-0.56255778" z3="4.74129196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.35340303" y3="-0.79371968" z3="4.68069857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1575789" y3="0.53373323" z3="4.70558798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76650922" y3="-1.09550676" z3="6.0530982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31810265" y3="-0.75244336" z3="8.11282062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68209406" y3="-1.68400562" z3="8.57897792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24287614" y3="-0.00474481" z3="8.92391554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92253994" y3="-0.9860077" z3="7.52430503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56876353" y3="-0.04965882" z3="7.05028885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99595869" y3="-1.74185995" z3="6.72260796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08302364" y3="-1.458209" z3="8.57588239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31673422" y3="-2.37067795" z3="9.05771924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.16086051" y3="-0.69692912" z3="9.37551068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.48401241" y3="-1.75654889" z3="8.03053189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.40812914" y3="-2.52300595" z3="7.23761412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.08500811" y3="-2.21242719" z3="8.8383237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.22525522" y3="-0.53452414" z3="7.49071617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.25080173" y3="-0.7978357" z3="7.18031876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.71788833" y3="-0.09755739" z3="6.61320464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29963372" y3="0.2544138" z3="8.26147171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91778461" y3="-2.36590592" z3="6.25385261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42628612" y3="-2.42980356" z3="7.25533658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31212068" y3="-0.26917857" z3="7.08228124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.26198955" y3="0.79556933" z3="6.8311463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.74617539" y3="2.34968792" z3="7.97305004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.55122046" y3="1.94180029" z3="6.96554815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.60587845" y3="3.44246591" z3="7.91730665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.8083818" y3="2.15897302" z3="8.21183806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.82256939" y3="1.73653159" z3="9.02446172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.77021007" y3="1.90313502" z3="8.73373962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95692368" y3="2.27285371" z3="9.98115146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05492519" y3="0.24892832" z3="9.29174651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.0361666" y3="0.12066632" z3="9.79188877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30746641" y3="-0.15095049" z3="9.99657119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.13249357" y3="-0.68611793" z3="8.10287704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04620026" y3="-1.93449566" z3="8.31687893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.81945803" y3="-0.34176083" z3="7.30128954">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.4112,-1.3988,1.0141;-2.3291,-1.177,1.0122;-3.8278,-1.0444,.0565;-3.5271,-2.497,1.0469;-4.1066,-.7403,2.202;-5.1916,-.9498,2.1582;-4.0027,.3589,2.1293;-3.5603,-1.2121,3.549;-2.4768,-.9941,3.6083;-3.6654,-2.3084,3.6331;-4.2727,-.5626,4.7413;-5.3534,-.7937,4.6807;-4.1576,.5337,4.7056;-3.7665,-1.0955,6.0531;-2.3181,-.7524,8.1128;-2.6821,-1.684,8.579;-2.2429,-.0047,8.9239;-.9225,-.986,7.5243;-.5688,-.0497,7.0503;-.996,-1.7419,6.7226;.083,-1.4582,8.5759;-.3167,-2.3707,9.0577;.1609,-.6969,9.3755;1.484,-1.7565,8.0305;1.4081,-2.523,7.2376;2.085,-2.2124,8.8383;2.2253,-.5345,7.4907;3.2508,-.7978,7.1803;1.7179,-.0976,6.6132;2.2996,.2544,8.2615;-3.9178,-2.3659,6.2539;-4.4263,-2.4298,7.2553;-3.3121,-.2692,7.0823;-3.262,.7956,6.8311;-5.7462,2.3497,7.9731;-5.5512,1.9418,6.9655;-5.6059,3.4425,7.9173;-6.8084,2.159,8.2118;-4.8226,1.7365,9.0245;-3.7702,1.9031,8.7337;-4.9569,2.2729,9.9812;-5.0549,.2489,9.2917;-6.0362,.1207,9.7919;-4.3075,-.151,9.9966;-5.1325,-.6861,8.1029;-5.0462,-1.9345,8.3169;-5.8195,-.3418,7.3013;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264591004219</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002670949590 0.000810241745 0.032868163965 0.008420092183</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115059990 -0.001345344 0.000255637 0.000779910 0.001769798 0.002208102 0.002865711 0.003199368 0.005583236 0.005826599 0.007377442 0.007749558 0.008226558 0.009106134 0.009824342 0.010607018 0.011930931 0.012345266 0.013725857 0.014995679 0.017494613 0.020032196 0.022511238 0.023742020 0.025108752 0.028446520 0.029669244 0.032519917 0.035595286 0.038642181 0.042061410 0.043431515 0.047167455 0.047539764 0.049613920 0.051319568 0.054499777 0.054677464 0.057016122 0.058781069 0.060722159 0.061879280 0.063029402 0.064328765 0.066953013 0.069059065 0.073207373 0.074254855 0.075327447 0.077357827 0.079500958 0.082431839 0.086057648 0.090515763 0.090683050 0.093066399 0.095926720 0.101155927 0.107114549 0.110716144 0.112914069 0.114544792 0.115963474 0.120964225 0.121509751 0.122994064 0.125574111 0.129065883 0.135800745 0.137930494 0.140685489 0.141932045 0.153503809 0.159216490 0.165562342 0.167678139 0.181656073 0.183677191 0.192907530 0.196665907 0.201722965 0.205820888 0.212011169 0.221781100 0.229044455 0.233154940 0.241912779 0.257939220 0.265131404 0.279921625 0.294578197 0.301828218 0.323183117 0.341305728 0.369187492 0.407859007 0.412035337 0.472126566 0.533287213 0.550063450 0.583068262 0.644554308 0.660270782 0.685867658 0.715850284 0.773572500 0.776093929 0.782971785 0.789972655 0.807382134 0.811593023 0.818839639 0.826524524 0.833113111 0.836187673 0.868196416 0.875463259 0.884067487 0.896953806 0.908488474 0.910250381 0.914339708 0.917359120 0.919831645 0.941368907 0.948748780 0.957751350 0.971294363 0.989605212 0.994540707 1.034146845 1.049291373 1.092971775 1.106877364 1.326841369</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="-3.38797024" y3="-1.3937" z3="1.02032668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.30775112" y3="-1.16265531" z3="1.02468102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.80453512" y3="-1.04093126" z3="0.06093431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.4942008" y3="-2.492482" z3="1.05020561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09548168" y3="-0.74100557" z3="2.20520558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.1793129" y3="-0.95894778" z3="2.15447548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00108662" y3="0.35885122" z3="2.13384021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.55453177" y3="-1.21080641" z3="3.55437966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47391402" y3="-0.98336915" z3="3.62028383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.65014901" y3="-2.30754382" z3="3.63768751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.27895627" y3="-0.56733246" z3="4.74290096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.35831196" y3="-0.80663535" z3="4.67645469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17202921" y3="0.53049478" z3="4.70928592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77161742" y3="-1.09768359" z3="6.05632308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32155203" y3="-0.74819244" z3="8.11380543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68694008" y3="-1.67547775" z3="8.58625129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24271439" y3="0.00387371" z3="8.91933148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92659598" y3="-0.98661052" z3="7.52398806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5764585" y3="-0.05791714" z3="7.04021668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.00122723" y3="-1.74716587" z3="6.72174471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08282607" y3="-1.45267075" z3="8.57177241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31586514" y3="-2.35904173" z3="9.06310033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.16523902" y3="-0.68539955" z3="9.36798108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.47778485" y3="-1.76129085" z3="8.02246973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.39484835" y3="-2.53282828" z3="7.23296651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.08174705" y3="-2.21345216" z3="8.82931346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.22146853" y3="-0.54522185" z3="7.47052032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.24543375" y3="-0.81412344" z3="7.15766194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.71198427" y3="-0.11370815" z3="6.5917683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.30247699" y3="0.24888234" z3="8.23479471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92219099" y3="-2.36670438" z3="6.26110776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42810897" y3="-2.42582698" z3="7.2636095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31584444" y3="-0.2685615" z3="7.08047401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.2679739" y3="0.79823733" z3="6.82997696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.75394651" y3="2.35010895" z3="7.97838861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.56124207" y3="1.94092731" z3="6.97144711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61480675" y3="3.44259757" z3="7.92001548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.81512532" y3="2.15926651" z3="8.22014262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.82637192" y3="1.73849583" z3="9.02758003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.77627352" y3="1.90508579" z3="8.73215137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95601369" y3="2.27616142" z3="9.98259972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05546686" y3="0.25095916" z3="9.29716401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03563597" y3="0.12115722" z3="9.79952249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30504647" y3="-0.14645735" z3="9.99949625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.13620449" y3="-0.6847875" z3="8.10965376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04587114" y3="-1.93589148" z3="8.32077562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.82396841" y3="-0.3413395" z3="7.30657554">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.388,-1.3937,1.0203;-2.3078,-1.1627,1.0247;-3.8045,-1.0409,.0609;-3.4942,-2.4925,1.0502;-4.0955,-.741,2.2052;-5.1793,-.9589,2.1545;-4.0011,.3589,2.1338;-3.5545,-1.2108,3.5544;-2.4739,-.9834,3.6203;-3.6501,-2.3075,3.6377;-4.279,-.5673,4.7429;-5.3583,-.8066,4.6765;-4.172,.5305,4.7093;-3.7716,-1.0977,6.0563;-2.3216,-.7482,8.1138;-2.6869,-1.6755,8.5863;-2.2427,.0039,8.9193;-.9266,-.9866,7.524;-.5765,-.0579,7.0402;-1.0012,-1.7472,6.7217;.0828,-1.4527,8.5718;-.3159,-2.359,9.0631;.1652,-.6854,9.368;1.4778,-1.7613,8.0225;1.3948,-2.5328,7.233;2.0817,-2.2135,8.8293;2.2215,-.5452,7.4705;3.2454,-.8141,7.1577;1.712,-.1137,6.5918;2.3025,.2489,8.2348;-3.9222,-2.3667,6.2611;-4.4281,-2.4258,7.2636;-3.3158,-.2686,7.0805;-3.268,.7982,6.83;-5.7539,2.3501,7.9784;-5.5612,1.9409,6.9714;-5.6148,3.4426,7.92;-6.8151,2.1593,8.2201;-4.8264,1.7385,9.0276;-3.7763,1.9051,8.7322;-4.956,2.2762,9.9826;-5.0555,.251,9.2972;-6.0356,.1212,9.7995;-4.305,-.1465,9.9995;-5.1362,-.6848,8.1097;-5.0459,-1.9359,8.3208;-5.824,-.3413,7.3066;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264613862978</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002110433136 0.000677398821 0.030838593766 0.008424103705</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115061742 -0.001011603 0.000267531 0.000786345 0.001771283 0.002221490 0.002869912 0.003202734 0.005582829 0.005835385 0.007375431 0.007746281 0.008246345 0.009120668 0.009853597 0.010612645 0.011930618 0.012353978 0.013772612 0.015008712 0.017502764 0.020040230 0.022520595 0.023758069 0.025105880 0.028448625 0.029670603 0.032643412 0.035596262 0.038642392 0.042064466 0.043436797 0.047192149 0.047556041 0.049614049 0.051345817 0.054503604 0.054677864 0.057036178 0.058811105 0.060725887 0.061885864 0.063048852 0.064327785 0.066960555 0.069067554 0.073227902 0.074271424 0.075326920 0.077359089 0.079521910 0.082445351 0.086231159 0.090531091 0.090694622 0.093068019 0.095941922 0.101179228 0.107126302 0.110717146 0.113048891 0.114549613 0.116034244 0.120976070 0.121539341 0.122996418 0.125783940 0.129093579 0.135819438 0.137931960 0.140686351 0.141934226 0.154039086 0.159222744 0.165598914 0.167684313 0.181664287 0.183681683 0.192909299 0.196766073 0.201723344 0.205974709 0.212019190 0.221819903 0.229082840 0.233164278 0.241926462 0.257995768 0.265145345 0.279980851 0.294609744 0.301839684 0.323217562 0.341336712 0.369385859 0.407877725 0.412062684 0.472336542 0.533312041 0.550283785 0.583153162 0.644582067 0.660274063 0.685888185 0.715903448 0.773640780 0.776124357 0.782971800 0.790125351 0.807533102 0.811618522 0.819168593 0.826539556 0.833209191 0.836327898 0.868368557 0.875570027 0.884310997 0.897033933 0.908490747 0.910309275 0.914689852 0.917499132 0.919877918 0.941384359 0.948772415 0.957845520 0.971306190 0.989845872 0.994643633 1.034249528 1.049520978 1.093301645 1.107235622 1.327061390</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="-3.36573687" y3="-1.39014587" z3="1.02496962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.28711561" y3="-1.15086161" z3="1.03655591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.77761939" y3="-1.0406857" z3="0.06312592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46336221" y3="-2.48993162" z3="1.05447768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08544771" y3="-0.74472846" z3="2.20628516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.16580789" y3="-0.97371521" z3="2.1509565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.99989706" y3="0.35591095" z3="2.13576918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.54559855" y3="-1.20671727" z3="3.55932534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46691709" y3="-0.96965345" z3="3.63009676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63271561" y3="-2.30454641" z3="3.64148282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.28154742" y3="-0.57049284" z3="4.74537173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.35748548" y3="-0.81969163" z3="4.67352114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.18358685" y3="0.52770589" z3="4.7119635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77690968" y3="-1.09726775" z3="6.0601155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.68737772" y3="-1.67146919" z3="8.58923356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2422047" y3="0.00999322" z3="8.91820503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93275521" y3="-0.98555101" z3="7.5188618">
                           <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="-1.01290701" y3="-1.74917925" z3="6.72382501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0793324" y3="-1.45027106" z3="8.56785632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32069438" y3="-2.35319603" z3="9.06603844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.16905629" y3="-0.67895725" z3="9.35725092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.47239643" y3="-1.76454857" z3="8.01389696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.38454319" y3="-2.54200223" z3="7.23230841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0790934" y3="-2.21228962" z3="8.82211396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.21418411" y3="-0.55494024" z3="7.44860413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.23525781" y3="-0.82794647" z3="7.13177173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70040644" y3="-0.1282191" z3="6.56962919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.30018175" y3="0.2448426" z3="8.20664535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92535791" y3="-2.36769774" z3="6.26476046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43147363" y3="-2.42911333" z3="7.26744155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.32293056" y3="-0.26641357" z3="7.08606527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.27616184" y3="0.7975308" z3="6.83104793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.75957242" y3="2.3510012" z3="7.98479452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.57070621" y3="1.94339538" z3="6.97605942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6217983" y3="3.44467125" z3="7.92891297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.8189339" y3="2.15884786" z3="8.23188506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.82792475" y3="1.74037113" z3="9.03013633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.77744367" y3="1.90853694" z3="8.7325281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95693399" y3="2.27782516" z3="9.98672987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05602673" y3="0.25354367" z3="9.30133648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03395269" y3="0.12479299" z3="9.80735741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30353525" y3="-0.1433344" z3="10.00191887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.13863326" y3="-0.68342432" z3="8.11446146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05087932" y3="-1.9322708" z3="8.32916049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.82872898" y3="-0.34024605" z3="7.31427989">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.3657,-1.3901,1.025;-2.2871,-1.1509,1.0366;-3.7776,-1.0407,.0631;-3.4634,-2.4899,1.0545;-4.0854,-.7447,2.2063;-5.1658,-.9737,2.151;-3.9999,.3559,2.1358;-3.5456,-1.2067,3.5593;-2.4669,-.9697,3.6301;-3.6327,-2.3045,3.6415;-4.2815,-.5705,4.7454;-5.3575,-.8197,4.6735;-4.1836,.5277,4.712;-3.7769,-1.0973,6.0601;-2.324,-.7439,8.1142;-2.6874,-1.6715,8.5892;-2.2422,.01,8.9182;-.9328,-.9856,7.5189;-.5813,-.0562,7.032;-1.0129,-1.7492,6.7238;.0793,-1.4503,8.5679;-.3207,-2.3532,9.066;.1691,-.679,9.3573;1.4724,-1.7645,8.0139;1.3845,-2.542,7.2323;2.0791,-2.2123,8.8221;2.2142,-.5549,7.4486;3.2353,-.8279,7.1318;1.7004,-.1282,6.5696;2.3002,.2448,8.2066;-3.9254,-2.3677,6.2648;-4.4315,-2.4291,7.2674;-3.3229,-.2664,7.0861;-3.2762,.7975,6.831;-5.7596,2.351,7.9848;-5.5707,1.9434,6.9761;-5.6218,3.4447,7.9289;-6.8189,2.1588,8.2319;-4.8279,1.7404,9.0301;-3.7774,1.9085,8.7325;-4.9569,2.2778,9.9867;-5.056,.2535,9.3013;-6.034,.1248,9.8074;-4.3035,-.1433,10.0019;-5.1386,-.6834,8.1145;-5.0509,-1.9323,8.3292;-5.8287,-.3402,7.3143;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264632381015</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002292455287 0.000587087784 0.031724772316 0.008420949254</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115062786 -0.000944562 0.000298383 0.000834704 0.001777250 0.002258659 0.002874171 0.003221133 0.005594060 0.005878970 0.007374482 0.007744744 0.008262180 0.009127302 0.009895676 0.010616931 0.011926862 0.012373244 0.013796371 0.015017887 0.017533289 0.020042669 0.022552076 0.023781096 0.025124669 0.028463066 0.029670817 0.032748841 0.035615845 0.038642520 0.042064919 0.043440824 0.047209447 0.047562391 0.049614267 0.051371695 0.054506255 0.054683761 0.057040627 0.058821663 0.060727297 0.061898568 0.063095051 0.064329643 0.066975265 0.069081363 0.073227003 0.074304711 0.075339322 0.077359225 0.079527305 0.082467290 0.086363263 0.090545567 0.090696579 0.093079022 0.095944566 0.101182685 0.107129414 0.110721267 0.113186711 0.114596396 0.116081929 0.120979905 0.121557646 0.123000339 0.125987553 0.129107438 0.135853292 0.137955096 0.140686008 0.141945501 0.154413325 0.159223082 0.165631039 0.167694060 0.181668101 0.183681429 0.192910442 0.196833691 0.201724257 0.206086235 0.212041950 0.221855867 0.229123243 0.233181220 0.241958435 0.258034638 0.265159223 0.280029573 0.294638471 0.301867149 0.323222420 0.341353323 0.369599623 0.407903335 0.412107450 0.472555086 0.533322231 0.550410021 0.583163454 0.644585108 0.660279143 0.685905234 0.715947774 0.773681178 0.776145258 0.782972141 0.790294837 0.807745716 0.811632393 0.819296483 0.826553066 0.833228305 0.836407384 0.868522060 0.875643017 0.884447210 0.897095729 0.908494396 0.910392410 0.914866361 0.917631169 0.919887805 0.941393906 0.948774431 0.957871278 0.971314152 0.989924081 0.994727454 1.034457136 1.049658200 1.093740962 1.107547360 1.327140804</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="-3.34371992" y3="-1.3815105" z3="1.03436886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.2679803" y3="-1.13144805" z3="1.05036051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.75464058" y3="-1.0352635" z3="0.07067783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.43163743" y3="-2.48232218" z3="1.06233172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.076246" y3="-0.74309663" z3="2.21120547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15529321" y3="-0.98036113" z3="2.14796529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00091948" y3="0.35874586" z3="2.14186064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.54174474" y3="-1.20608647" z3="3.56506733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.46589057" y3="-0.9602236" z3="3.6430245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.61908204" y3="-2.30480705" z3="3.64617686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.28946014" y3="-0.5763935" z3="4.74652264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36297745" y3="-0.83529959" z3="4.67072298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20086956" y3="0.52298487" z3="4.71419311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78279026" y3="-1.09938271" z3="6.06282066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32707392" y3="-0.74088139" z3="8.1145702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69233074" y3="-1.66359945" z3="8.59631885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24140578" y3="0.01713162" z3="8.91437595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93658282" y3="-0.98848702" z3="7.51799746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58682965" y3="-0.06421182" z3="7.02349944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.01864753" y3="-1.75696711" z3="6.72532703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07872487" y3="-1.4454366" z3="8.56382812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32141928" y3="-2.34338804" z3="9.07056282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.17214089" y3="-0.66741851" z3="9.34748571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.4684682" y3="-1.76927896" z3="8.00646074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.37472568" y3="-2.55320693" z3="7.23130104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07702228" y3="-2.21112402" z3="8.81543278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.21362196" y3="-0.56579023" z3="7.42843915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.23242558" y3="-0.84599023" z3="7.10899501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.69736065" y3="-0.14482015" z3="6.54868339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.30728425" y3="0.23967599" z3="8.17963368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92990672" y3="-2.36777341" z3="6.27302776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43172324" y3="-2.42506119" z3="7.27675663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.32595384" y3="-0.26585996" z3="7.0827133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.28111731" y3="0.80055265" z3="6.82889341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.76701145" y3="2.35160399" z3="7.98666575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.57798727" y3="1.94117945" z3="6.97938576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63137262" y3="3.44416196" z3="7.92517985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.82712769" y3="2.15734875" z3="8.23308458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83223803" y3="1.74412037" z3="9.03246207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.78434311" y3="1.91286704" z3="8.73097751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95819295" y3="2.28270582" z3="9.98797262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05663144" y3="0.25564668" z3="9.30524704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03391134" y3="0.12402039" z3="9.8130081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30177435" y3="-0.1395051" z3="10.00516683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14137417" y3="-0.68290801" z3="8.11997066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04763327" y3="-1.93242535" z3="8.33500636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.83341815" y3="-0.34307973" z3="7.31962382">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.3437,-1.3815,1.0344;-2.268,-1.1314,1.0504;-3.7546,-1.0353,.0707;-3.4316,-2.4823,1.0623;-4.0762,-.7431,2.2112;-5.1553,-.9804,2.148;-4.0009,.3587,2.1419;-3.5417,-1.2061,3.5651;-2.4659,-.9602,3.643;-3.6191,-2.3048,3.6462;-4.2895,-.5764,4.7465;-5.363,-.8353,4.6707;-4.2009,.523,4.7142;-3.7828,-1.0994,6.0628;-2.3271,-.7409,8.1146;-2.6923,-1.6636,8.5963;-2.2414,.0171,8.9144;-.9366,-.9885,7.518;-.5868,-.0642,7.0235;-1.0186,-1.757,6.7253;.0787,-1.4454,8.5638;-.3214,-2.3434,9.0706;.1721,-.6674,9.3475;1.4685,-1.7693,8.0065;1.3747,-2.5532,7.2313;2.077,-2.2111,8.8154;2.2136,-.5658,7.4284;3.2324,-.846,7.109;1.6974,-.1448,6.5487;2.3073,.2397,8.1796;-3.9299,-2.3678,6.273;-4.4317,-2.4251,7.2768;-3.326,-.2659,7.0827;-3.2811,.8006,6.8289;-5.767,2.3516,7.9867;-5.578,1.9412,6.9794;-5.6314,3.4442,7.9252;-6.8271,2.1573,8.2331;-4.8322,1.7441,9.0325;-3.7843,1.9129,8.731;-4.9582,2.2827,9.988;-5.0566,.2556,9.3052;-6.0339,.124,9.813;-4.3018,-.1395,10.0052;-5.1414,-.6829,8.12;-5.0476,-1.9324,8.335;-5.8334,-.3431,7.3196;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264646689770</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002090292048 0.000561314637 0.031114303741 0.008420722576</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115063227 -0.000974606 0.000357917 0.000882763 0.001783502 0.002299028 0.002873033 0.003267270 0.005611862 0.005993635 0.007384824 0.007749959 0.008285585 0.009135845 0.009923373 0.010622305 0.011926781 0.012420055 0.013805235 0.015030143 0.017585934 0.020046425 0.022617808 0.023807691 0.025146978 0.028499236 0.029673997 0.032819896 0.035657015 0.038642570 0.042065687 0.043443083 0.047226115 0.047563621 0.049615497 0.051388169 0.054508485 0.054718556 0.057043287 0.058821861 0.060730010 0.061931398 0.063179430 0.064353419 0.066996868 0.069088816 0.073233507 0.074336807 0.075393938 0.077362087 0.079527765 0.082508174 0.086465193 0.090555311 0.090714553 0.093103955 0.095946632 0.101183642 0.107133461 0.110726167 0.113281003 0.114729951 0.116115544 0.120981168 0.121572484 0.123006426 0.126128414 0.129125832 0.135884900 0.138015471 0.140689969 0.141983621 0.154764443 0.159236191 0.165644849 0.167712458 0.181671554 0.183685062 0.192912502 0.196850136 0.201724468 0.206155037 0.212081766 0.221903190 0.229147259 0.233181298 0.241974647 0.258068283 0.265228094 0.280038889 0.294686184 0.301881354 0.323233383 0.341395008 0.369854312 0.407917275 0.412198621 0.472754302 0.533322745 0.550458878 0.583166814 0.644678743 0.660279644 0.685907028 0.715993495 0.773706138 0.776154352 0.782972902 0.790550627 0.807944194 0.811633257 0.819337194 0.826683824 0.833228171 0.836469496 0.868723309 0.875722592 0.884562244 0.897127409 0.908496108 0.910450679 0.914976674 0.917714296 0.919889643 0.941395039 0.948781866 0.957871565 0.971379581 0.989935623 0.994878386 1.034682708 1.049779254 1.094142064 1.107752678 1.327158181</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="-3.32176471" y3="-1.37761651" z3="1.03711154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.24767038" y3="-1.12005613" z3="1.06206412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72974327" y3="-1.03268962" z3="0.07142795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.40052313" y3="-2.47868571" z3="1.06247981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06567135" y3="-0.74731575" z3="2.21199647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14145261" y3="-0.99542821" z3="2.14431338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.9995063" y3="0.354631" z3="2.14474298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.53252846" y3="-1.20187979" z3="3.57024928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45896444" y3="-0.94596331" z3="3.65312907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.60120901" y3="-2.30126038" z3="3.64960919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.29176683" y3="-0.58059901" z3="4.74971723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36305673" y3="-0.84778338" z3="4.66696381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21151417" y3="0.51929498" z3="4.71906515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78836253" y3="-1.10131099" z3="6.06724231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32977811" y3="-0.73793366" z3="8.11481501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69204858" y3="-1.66136745" z3="8.5979718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24289258" y3="0.02119242" z3="8.91298159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94192151" y3="-0.98594743" z3="7.5140372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59322004" y3="-0.06249634" z3="7.01598368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.02693901" y3="-1.75667034" z3="6.72540224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07658101" y3="-1.44176287" z3="8.56049374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3231096" y3="-2.33535051" z3="9.07444277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.17658476" y3="-0.6604239" z3="9.33958126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.46201082" y3="-1.77150195" z3="7.99956985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.36302865" y3="-2.56111064" z3="7.23070725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07474929" y3="-2.20896806" z3="8.80894877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.20343667" y3="-0.57482654" z3="7.4071228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.22073737" y3="-0.85708881" z3="7.08573052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.68336958" y3="-0.16102785" z3="6.52550029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29978793" y3="0.23718707" z3="8.15051221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93509101" y3="-2.37117276" z3="6.27662098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43737097" y3="-2.42915698" z3="7.28081403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.33325443" y3="-0.2658843" z3="7.08894414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.28898129" y3="0.79685623" z3="6.82940158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.77066519" y3="2.35223163" z3="7.99308472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.58742348" y3="1.94257201" z3="6.98437849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63391339" y3="3.44564802" z3="7.93379677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.82814663" y3="2.16043082" z3="8.24700448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83248719" y3="1.74439897" z3="9.03386596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.78406637" y3="1.91236889" z3="8.7294675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95537984" y3="2.28415834" z3="9.98924608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05732201" y3="0.25863585" z3="9.31011789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03244028" y3="0.13004104" z3="9.82137096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30044864" y3="-0.13457474" z3="10.00695311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14452416" y3="-0.68147601" z3="8.12612522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05465688" y3="-1.93033285" z3="8.34280564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.83795502" y3="-0.34064714" z3="7.32744103">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.3218,-1.3776,1.0371;-2.2477,-1.1201,1.0621;-3.7297,-1.0327,.0714;-3.4005,-2.4787,1.0625;-4.0657,-.7473,2.212;-5.1415,-.9954,2.1443;-3.9995,.3546,2.1447;-3.5325,-1.2019,3.5702;-2.459,-.946,3.6531;-3.6012,-2.3013,3.6496;-4.2918,-.5806,4.7497;-5.3631,-.8478,4.667;-4.2115,.5193,4.7191;-3.7884,-1.1013,6.0672;-2.3298,-.7379,8.1148;-2.692,-1.6614,8.598;-2.2429,.0212,8.913;-.9419,-.9859,7.514;-.5932,-.0625,7.016;-1.0269,-1.7567,6.7254;.0766,-1.4418,8.5605;-.3231,-2.3354,9.0744;.1766,-.6604,9.3396;1.462,-1.7715,7.9996;1.363,-2.5611,7.2307;2.0747,-2.209,8.8089;2.2034,-.5748,7.4071;3.2207,-.8571,7.0857;1.6834,-.161,6.5255;2.2998,.2372,8.1505;-3.9351,-2.3712,6.2766;-4.4374,-2.4292,7.2808;-3.3333,-.2659,7.0889;-3.289,.7969,6.8294;-5.7707,2.3522,7.9931;-5.5874,1.9426,6.9844;-5.6339,3.4456,7.9338;-6.8281,2.1604,8.247;-4.8325,1.7444,9.0339;-3.7841,1.9124,8.7295;-4.9554,2.2842,9.9892;-5.0573,.2586,9.3101;-6.0324,.13,9.8214;-4.3004,-.1346,10.007;-5.1445,-.6815,8.1261;-5.0547,-1.9303,8.3428;-5.838,-.3406,7.3274;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264663235988</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002280250678 0.000513917552 0.030847923048 0.008419437724</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115064512 -0.000807515 0.000395937 0.000934920 0.001790704 0.002312475 0.002875065 0.003310901 0.005622467 0.006112536 0.007414056 0.007753267 0.008290583 0.009135707 0.009946486 0.010625792 0.011938906 0.012454168 0.013804016 0.015036030 0.017646555 0.020046172 0.022673501 0.023834321 0.025196243 0.028540777 0.029684205 0.032840148 0.035692673 0.038642552 0.042068860 0.043442887 0.047242841 0.047563753 0.049620296 0.051400445 0.054510214 0.054779816 0.057056204 0.058824872 0.060732733 0.061965325 0.063306973 0.064378156 0.067019200 0.069096195 0.073254917 0.074363295 0.075462922 0.077373051 0.079528818 0.082543866 0.086525660 0.090555328 0.090751827 0.093160328 0.095954194 0.101186576 0.107135507 0.110740691 0.113333962 0.114905606 0.116124920 0.120983063 0.121577975 0.123024812 0.126223499 0.129129038 0.135909393 0.138099593 0.140691252 0.142061735 0.155013559 0.159261219 0.165647357 0.167728217 0.181674731 0.183703817 0.192913618 0.196850142 0.201725743 0.206171607 0.212145831 0.221983270 0.229185244 0.233181734 0.242001579 0.258087079 0.265287516 0.280046262 0.294714634 0.301895484 0.323272376 0.341542200 0.370014904 0.407933362 0.412318864 0.472888196 0.533324248 0.550466141 0.583223890 0.644884305 0.660293351 0.685909936 0.716073977 0.773713568 0.776159113 0.782973052 0.790811326 0.808013922 0.811634463 0.819346632 0.826903845 0.833239233 0.836477946 0.868838630 0.875805899 0.884616493 0.897129437 0.908500153 0.910464951 0.914994533 0.917737006 0.919892900 0.941410024 0.948803587 0.957884749 0.971441655 0.989949068 0.994992988 1.035075478 1.049841203 1.094665389 1.107874939 1.327159218</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="-3.30051129" y3="-1.36875404" z3="1.04683747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.22923713" y3="-1.10015245" z3="1.07545704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.70540261" y3="-1.02793818" z3="0.07916418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.36967521" y3="-2.4711126" z3="1.07207294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05750227" y3="-0.74613178" z3="2.2166839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.13057088" y3="-1.00411107" z3="2.14220081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00174661" y3="0.35706363" z3="2.14965925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.52834546" y3="-1.20019088" z3="3.57578246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45795169" y3="-0.93475206" z3="3.66469994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.586661" y3="-2.30020892" z3="3.65439622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.2990161" y3="-0.58585282" z3="4.75138808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36622254" y3="-0.86400892" z3="4.6653736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22849394" y3="0.51481635" z3="4.72131608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79360991" y3="-1.10261365" z3="6.07020196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.332367" y3="-0.73548338" z3="8.11618705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69628455" y3="-1.65582308" z3="8.6043663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24156844" y3="0.02681009" z3="8.91123553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94592915" y3="-0.98855564" z3="7.51316335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59811699" y3="-0.06778238" z3="7.00965973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.0339241" y3="-1.76310247" z3="6.72781941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07526433" y3="-1.43852624" z3="8.55708068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32532582" y3="-2.32817491" z3="9.07845672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.1796759" y3="-0.65126789" z3="9.32942273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.4589068" y3="-1.77625964" z3="7.99182419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.35528" y3="-2.57332774" z3="7.23199043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07372398" y3="-2.20610995" z3="8.80268304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.20151038" y3="-0.58565113" z3="7.38533874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.21586946" y3="-0.8748295" z3="7.06067103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.67769636" y3="-0.17863451" z3="6.50347382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.30468003" y3="0.23293153" z3="8.12107475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93851151" y3="-2.37080255" z3="6.28472502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43744949" y3="-2.42611134" z3="7.28985692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.33596336" y3="-0.26500213" z3="7.08670729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.29336775" y3="0.80054187" z3="6.82899211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.77719809" y3="2.35281248" z3="7.9937279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.59321803" y3="1.94076237" z3="6.98597925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64335222" y3="3.44596229" z3="7.93035941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.83539733" y3="2.15764941" z3="8.24694334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83625463" y3="1.74901369" z3="9.03586432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.78964668" y3="1.91875569" z3="8.72904343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95908879" y3="2.28950881" z3="9.991443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05812646" y3="0.2609004" z3="9.3130849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03315382" y3="0.1296934" z3="9.82540534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.30019887" y3="-0.13231973" z3="10.01139264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.14673058" y3="-0.68102952" z3="8.1304961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05176612" y3="-1.92929245" z3="8.34948159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.84220486" y3="-0.34397118" z3="7.33216785">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.3005,-1.3688,1.0468;-2.2292,-1.1002,1.0755;-3.7054,-1.0279,.0792;-3.3697,-2.4711,1.0721;-4.0575,-.7461,2.2167;-5.1306,-1.0041,2.1422;-4.0017,.3571,2.1497;-3.5283,-1.2002,3.5758;-2.458,-.9348,3.6647;-3.5867,-2.3002,3.6544;-4.299,-.5859,4.7514;-5.3662,-.864,4.6654;-4.2285,.5148,4.7213;-3.7936,-1.1026,6.0702;-2.3324,-.7355,8.1162;-2.6963,-1.6558,8.6044;-2.2416,.0268,8.9112;-.9459,-.9886,7.5132;-.5981,-.0678,7.0097;-1.0339,-1.7631,6.7278;.0753,-1.4385,8.5571;-.3253,-2.3282,9.0785;.1797,-.6513,9.3294;1.4589,-1.7763,7.9918;1.3553,-2.5733,7.232;2.0737,-2.2061,8.8027;2.2015,-.5857,7.3853;3.2159,-.8748,7.0607;1.6777,-.1786,6.5035;2.3047,.2329,8.1211;-3.9385,-2.3708,6.2847;-4.4374,-2.4261,7.2899;-3.336,-.265,7.0867;-3.2934,.8005,6.829;-5.7772,2.3528,7.9937;-5.5932,1.9408,6.986;-5.6434,3.446,7.9304;-6.8354,2.1576,8.2469;-4.8363,1.749,9.0359;-3.7896,1.9188,8.729;-4.9591,2.2895,9.9914;-5.0581,.2609,9.3131;-6.0332,.1297,9.8254;-4.3002,-.1323,10.0114;-5.1467,-.681,8.1305;-5.0518,-1.9293,8.3495;-5.8422,-.344,7.3322;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264681583712</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001651728166 0.000427431571 0.032373477956 0.008423399913</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115065371 -0.000534363 0.000419474 0.000942652 0.001792539 0.002310615 0.002884389 0.003336381 0.005623740 0.006175894 0.007449819 0.007773850 0.008295492 0.009137626 0.009953297 0.010630089 0.011949210 0.012477774 0.013807820 0.015042618 0.017677297 0.020046189 0.022705695 0.023855677 0.025207730 0.028571835 0.029698567 0.032840478 0.035704999 0.038642911 0.042073535 0.043444981 0.047259372 0.047567110 0.049627313 0.051403162 0.054511970 0.054837420 0.057072798 0.058827688 0.060734473 0.061994175 0.063428742 0.064412113 0.067028971 0.069098190 0.073267377 0.074366954 0.075517190 0.077382272 0.079534208 0.082570093 0.086555075 0.090556285 0.090760141 0.093208492 0.095962594 0.101190076 0.107141594 0.110754498 0.113346397 0.115040362 0.116125981 0.120985339 0.121578346 0.123040180 0.126252641 0.129131767 0.135919598 0.138157386 0.140694041 0.142163520 0.155185595 0.159293404 0.165654238 0.167746106 0.181675687 0.183725268 0.192915967 0.196856631 0.201726654 0.206173193 0.212178869 0.222067189 0.229206014 0.233203095 0.242006688 0.258103888 0.265435685 0.280047167 0.294742594 0.301905202 0.323341035 0.341641259 0.370103100 0.407941580 0.412437495 0.472931270 0.533327477 0.550467662 0.583300303 0.645115678 0.660294882 0.685937108 0.716162112 0.773723105 0.776159078 0.782974575 0.791018685 0.808017445 0.811636120 0.819350173 0.827068506 0.833253942 0.836480415 0.868896298 0.875872105 0.884649300 0.897131782 0.908519080 0.910466837 0.914996330 0.917737450 0.919894372 0.941452510 0.948807807 0.957904738 0.971541357 0.989972620 0.995159096 1.035334129 1.049896721 1.094982915 1.107894403 1.327160437</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="-3.27851187" y3="-1.36116906" z3="1.05200805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.21009962" y3="-1.08354542" z3="1.08933546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.68281874" y3="-1.02075145" z3="0.08283209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.33730173" y3="-2.46361755" z3="1.07302743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04722561" y3="-0.74795909" z3="2.21978338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.11777354" y3="-1.01592206" z3="2.13909011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00180259" y3="0.35539468" z3="2.15586664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.52061609" y3="-1.19731241" z3="3.58202856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45289878" y3="-0.92216438" z3="3.67738012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.56980527" y3="-2.29824306" z3="3.65841076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.30329893" y3="-0.59214426" z3="4.7542812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36876031" y3="-0.8787936" z3="4.66153902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24215548" y3="0.50907799" z3="4.72608195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.80033787" y3="-1.10641901" z3="6.07450693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33550393" y3="-0.73348975" z3="8.11565508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69683649" y3="-1.65279854" z3="8.60680025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24385361" y3="0.03062004" z3="8.90883753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95068146" y3="-0.98759982" z3="7.50983687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60439583" y3="-0.06894242" z3="7.00187275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.04006895" y3="-1.76502839" z3="6.72785806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07378834" y3="-1.43375735" z3="8.55356484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32609364" y3="-2.31861701" z3="9.08240957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18322258" y3="-0.64233512" z3="9.32132592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.45330773" y3="-1.77834316" z3="7.98605912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.34455263" y3="-2.58188287" z3="7.23293601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07202532" y3="-2.20245575" z3="8.79784622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19367688" y3="-0.59520958" z3="7.36435276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.2075317" y3="-0.88688009" z3="7.03974169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.66711348" y3="-0.19730724" z3="6.47927033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29912572" y3="0.23085022" z3="8.09096232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94511864" y3="-2.37519933" z3="6.28985397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44247064" y3="-2.42960013" z3="7.29567751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.34297778" y3="-0.26636976" z3="7.09099398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.30094095" y3="0.79570074" z3="6.82742161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.78062453" y3="2.35343654" z3="7.99718099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.60146134" y3="1.94008591" z3="6.98932565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6449678" y3="3.44621609" z3="7.9322445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.83744442" y3="2.16131981" z3="8.2554847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83706766" y3="1.74948823" z3="9.03595678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.79083696" y3="1.91711849" z3="8.72568664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95500012" y3="2.29215123" z3="9.98985782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.05874597" y3="0.26397374" z3="9.31787489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03129737" y3="0.13567439" z3="9.83386137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29809597" y3="-0.12580894" z3="10.01252199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15009021" y3="-0.68031613" z3="8.13761157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05672345" y3="-1.92847963" z3="8.35799399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.84712427" y3="-0.34330845" z3="7.34030285">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2785,-1.3612,1.052;-2.2101,-1.0835,1.0893;-3.6828,-1.0208,.0828;-3.3373,-2.4636,1.073;-4.0472,-.748,2.2198;-5.1178,-1.0159,2.1391;-4.0018,.3554,2.1559;-3.5206,-1.1973,3.582;-2.4529,-.9222,3.6774;-3.5698,-2.2982,3.6584;-4.3033,-.5921,4.7543;-5.3688,-.8788,4.6615;-4.2422,.5091,4.7261;-3.8003,-1.1064,6.0745;-2.3355,-.7335,8.1157;-2.6968,-1.6528,8.6068;-2.2439,.0306,8.9088;-.9507,-.9876,7.5098;-.6044,-.0689,7.0019;-1.0401,-1.765,6.7279;.0738,-1.4338,8.5536;-.3261,-2.3186,9.0824;.1832,-.6423,9.3213;1.4533,-1.7783,7.9861;1.3446,-2.5819,7.2329;2.072,-2.2025,8.7978;2.1937,-.5952,7.3644;3.2075,-.8869,7.0397;1.6671,-.1973,6.4793;2.2991,.2309,8.091;-3.9451,-2.3752,6.2899;-4.4425,-2.4296,7.2957;-3.343,-.2664,7.091;-3.3009,.7957,6.8274;-5.7806,2.3534,7.9972;-5.6015,1.9401,6.9893;-5.645,3.4462,7.9322;-6.8374,2.1613,8.2555;-4.8371,1.7495,9.036;-3.7908,1.9171,8.7257;-4.955,2.2922,9.9899;-5.0587,.264,9.3179;-6.0313,.1357,9.8339;-4.2981,-.1258,10.0125;-5.1501,-.6803,8.1376;-5.0567,-1.9285,8.358;-5.8471,-.3433,7.3403;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264698101107</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001694898535 0.000372125596 0.031995866005 0.008416939075</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115069004 -0.000362022 0.000428137 0.000943198 0.001793082 0.002324989 0.002897690 0.003343018 0.005624446 0.006197208 0.007484367 0.007781511 0.008292804 0.009147005 0.009960307 0.010631766 0.011972673 0.012482146 0.013814469 0.015047043 0.017691236 0.020046165 0.022717104 0.023869801 0.025218022 0.028586307 0.029713329 0.032848310 0.035705597 0.038643901 0.042075759 0.043448974 0.047275270 0.047572131 0.049631881 0.051403496 0.054516790 0.054874520 0.057077313 0.058828789 0.060736430 0.062007057 0.063537012 0.064414733 0.067036320 0.069101854 0.073278452 0.074369489 0.075532599 0.077391066 0.079538936 0.082577878 0.086563977 0.090560615 0.090766355 0.093254923 0.095968179 0.101194487 0.107146867 0.110773419 0.113354701 0.115096011 0.116127495 0.120986953 0.121580246 0.123060970 0.126263394 0.129131571 0.135921592 0.138191805 0.140694063 0.142245373 0.155260319 0.159310908 0.165667936 0.167757366 0.181676228 0.183739116 0.192917599 0.196867426 0.201727982 0.206177707 0.212190351 0.222143320 0.229237255 0.233221455 0.242011884 0.258120252 0.265468633 0.280048331 0.294813513 0.301912480 0.323380746 0.341759340 0.370126373 0.407953438 0.412531453 0.472936150 0.533327360 0.550476879 0.583374533 0.645257216 0.660310551 0.685959583 0.716255286 0.773728172 0.776159779 0.782987397 0.791095192 0.808031756 0.811645841 0.819353266 0.827118840 0.833258901 0.836481331 0.868898410 0.875910242 0.884656314 0.897144557 0.908572782 0.910488371 0.915004309 0.917759932 0.919895566 0.941493024 0.948810515 0.957920734 0.971573417 0.989995845 0.995236578 1.035579358 1.049917650 1.095271314 1.107894984 1.327161270</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="-3.25751172" y3="-1.35335553" z3="1.05974059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.19152768" y3="-1.06530784" z3="1.10164181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.6572166" y3="-1.01746619" z3="0.08844461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30633293" y3="-2.4567479" z3="1.08144932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03894297" y3="-0.74856914" z3="2.22307673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10556682" y3="-1.02772306" z3="2.1370409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00384164" y3="0.35552165" z3="2.15932918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.51524257" y3="-1.19415318" z3="3.58724921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.45087673" y3="-0.9087051" z3="3.68742032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.55384576" y3="-2.29517638" z3="3.66274511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.30891356" y3="-0.59698647" z3="4.7570068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.36971651" y3="-0.89447912" z3="4.66027489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.25712886" y3="0.50486946" z3="4.72966203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.8046588" y3="-1.10749473" z3="6.0782567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33758332" y3="-0.7312995" z3="8.11774253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.69983876" y3="-1.64923481" z3="8.61187927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24266796" y3="0.03487801" z3="8.9081345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95453078" y3="-0.98849266" z3="7.50919525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60954247" y3="-0.07138189" z3="6.99709943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.04709769" y3="-1.76860515" z3="6.73013046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0728356" y3="-1.43130085" z3="8.55089835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32704246" y3="-2.31242506" z3="9.08663442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18749558" y3="-0.63529943" z3="9.31282215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44930971" y3="-1.78266596" z3="7.97847993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.33607756" y3="-2.59372409" z3="7.23477323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07176127" y3="-2.19881632" z3="8.79086622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18707733" y3="-0.60577277" z3="7.34123727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.19804518" y3="-0.90260796" z3="7.01350306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65560063" y3="-0.2162992" z3="6.45593224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29755983" y3="0.22767323" z3="8.05896645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94819039" y3="-2.37534398" z3="6.2972999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44383309" y3="-2.42759517" z3="7.30396837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.34565096" y3="-0.26556805" z3="7.09078716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.30489593" y3="0.79871981" z3="6.82849907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.78561323" y3="2.35354571" z3="7.99861289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.6067675" y3="1.93828369" z3="6.99126487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6520272" y3="3.44681535" z3="7.93182139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.84189437" y3="2.15986061" z3="8.25871492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.83978253" y3="1.75356041" z3="9.03783368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.79412462" y3="1.92301413" z3="8.72621488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95915239" y3="2.2970887" z3="9.99236548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06000151" y3="0.26673597" z3="9.32081075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03335548" y3="0.13668062" z3="9.83700148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2994664" y3="-0.12359859" z3="10.01755324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15212044" y3="-0.67942367" z3="8.14158425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0559869" y3="-1.92674811" z3="8.36456862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.85075719" y3="-0.3455422" z3="7.34481789">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2575,-1.3534,1.0597;-2.1915,-1.0653,1.1016;-3.6572,-1.0175,.0884;-3.3063,-2.4567,1.0814;-4.0389,-.7486,2.2231;-5.1056,-1.0277,2.137;-4.0038,.3555,2.1593;-3.5152,-1.1942,3.5872;-2.4509,-.9087,3.6874;-3.5538,-2.2952,3.6627;-4.3089,-.597,4.757;-5.3697,-.8945,4.6603;-4.2571,.5049,4.7297;-3.8047,-1.1075,6.0783;-2.3376,-.7313,8.1177;-2.6998,-1.6492,8.6119;-2.2427,.0349,8.9081;-.9545,-.9885,7.5092;-.6095,-.0714,6.9971;-1.0471,-1.7686,6.7301;.0728,-1.4313,8.5509;-.327,-2.3124,9.0866;.1875,-.6353,9.3128;1.4493,-1.7827,7.9785;1.3361,-2.5937,7.2348;2.0718,-2.1988,8.7909;2.1871,-.6058,7.3412;3.198,-.9026,7.0135;1.6556,-.2163,6.4559;2.2976,.2277,8.059;-3.9482,-2.3753,6.2973;-4.4438,-2.4276,7.304;-3.3457,-.2656,7.0908;-3.3049,.7987,6.8285;-5.7856,2.3535,7.9986;-5.6068,1.9383,6.9913;-5.652,3.4468,7.9318;-6.8419,2.1599,8.2587;-4.8398,1.7536,9.0378;-3.7941,1.923,8.7262;-4.9592,2.2971,9.9924;-5.06,.2667,9.3208;-6.0334,.1367,9.837;-4.2995,-.1236,10.0176;-5.1521,-.6794,8.1416;-5.056,-1.9267,8.3646;-5.8508,-.3455,7.3448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264712122820</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001286428907 0.000335233987 0.031210311909 0.008426272969</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115072527 -0.000322450 0.000427560 0.000948865 0.001792848 0.002371051 0.002913949 0.003344694 0.005626731 0.006200051 0.007505819 0.007800723 0.008292232 0.009163128 0.009967739 0.010635119 0.011987438 0.012483020 0.013816281 0.015053063 0.017695224 0.020047491 0.022722580 0.023881060 0.025218107 0.028593560 0.029726109 0.032863886 0.035705924 0.038645069 0.042076192 0.043455141 0.047290277 0.047577251 0.049633648 0.051404047 0.054527433 0.054900029 0.057078462 0.058832869 0.060742650 0.062014504 0.063625824 0.064417067 0.067047384 0.069117090 0.073281596 0.074372393 0.075537516 0.077395087 0.079544111 0.082582501 0.086568336 0.090567062 0.090766293 0.093284551 0.095970292 0.101198764 0.107158419 0.110788177 0.113358650 0.115113176 0.116129487 0.120987991 0.121587142 0.123073132 0.126265764 0.129131619 0.135922384 0.138209741 0.140695149 0.142318285 0.155308783 0.159324757 0.165689374 0.167773324 0.181677795 0.183742212 0.192920743 0.196875862 0.201730550 0.206183648 0.212193456 0.222201004 0.229255003 0.233257275 0.242012603 0.258138258 0.265525330 0.280049984 0.294847767 0.301929124 0.323419141 0.341801878 0.370139199 0.407966746 0.412604482 0.472937223 0.533333314 0.550491316 0.583413433 0.645345462 0.660313535 0.686000307 0.716329943 0.773745665 0.776164443 0.783019899 0.791131730 0.808058990 0.811666568 0.819358866 0.827125346 0.833258837 0.836482229 0.868899809 0.875924622 0.884659345 0.897149894 0.908627826 0.910520779 0.915014367 0.917808725 0.919895686 0.941528404 0.948833856 0.957925727 0.971633295 0.989999126 0.995344188 1.035684790 1.049944227 1.095435162 1.107901115 1.327166279</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="-3.23759746" y3="-1.34204028" z3="1.0673699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.17548513" y3="-1.04345123" z3="1.11623438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.63880392" y3="-1.00601047" z3="0.09532574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.27512262" y3="-2.44566487" z3="1.08404173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03034349" y3="-0.74791637" z3="2.22869264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.0944786" y3="-1.03697327" z3="2.13628871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00661951" y3="0.35654489" z3="2.16838595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.50870334" y3="-1.19168894" z3="3.59438106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44753818" y3="-0.89670882" z3="3.70091085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.53764207" y3="-2.29375083" z3="3.66769249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.31389977" y3="-0.60379121" z3="4.76010644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37265094" y3="-0.91042297" z3="4.65781147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27264694" y3="0.49848798" z3="4.73430457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.81089748" y3="-1.11192943" z3="6.08261241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34020656" y3="-0.72895897" z3="8.11756365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70028415" y3="-1.6448438" z3="8.61636659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24387319" y3="0.0401797" z3="8.9058175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95874216" y3="-0.98888658" z3="7.50625741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61448218" y3="-0.07448213" z3="6.98921736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.05271421" y3="-1.77255324" z3="6.73086068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07120782" y3="-1.42651359" z3="8.54764614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32931381" y3="-2.30280105" z3="9.09072312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19016157" y3="-0.6255292" z3="9.30383348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44535073" y3="-1.78565173" z3="7.97377206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.32768678" y3="-2.60413119" z3="7.23837792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07037482" y3="-2.19470637" z3="8.78836933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18301215" y3="-0.61713707" z3="7.32100442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.19378392" y3="-0.91759429" z3="6.99414469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.64976873" y3="-0.23770757" z3="6.43182503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.29558032" y3="0.22457015" z3="8.02863728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95316917" y3="-2.37993242" z3="6.3035266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44638585" y3="-2.43156026" z3="7.31109686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35201366" y3="-0.26711014" z3="7.09454038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.31246016" y3="0.79400813" z3="6.82651373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.79027932" y3="2.35336833" z3="7.99726839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.61396796" y3="1.93585249" z3="6.99058578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6566538" y3="3.4461769" z3="7.926733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.84624886" y3="2.16012086" z3="8.2593257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.8420659" y3="1.75491037" z3="9.0356964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.79762531" y3="1.9229481" z3="8.72094474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95732032" y3="2.30123945" z3="9.9878277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06011137" y3="0.26959256" z3="9.32450967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03000511" y3="0.14196912" z3="9.84501556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29591646" y3="-0.11636527" z3="10.01806405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15465463" y3="-0.67984634" z3="8.14864356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05823957" y3="-1.92682171" z3="8.37422987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.85524771" y3="-0.34715015" z3="7.35225481">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2376,-1.342,1.0674;-2.1755,-1.0435,1.1162;-3.6388,-1.006,.0953;-3.2751,-2.4457,1.084;-4.0303,-.7479,2.2287;-5.0945,-1.037,2.1363;-4.0066,.3565,2.1684;-3.5087,-1.1917,3.5944;-2.4475,-.8967,3.7009;-3.5376,-2.2938,3.6677;-4.3139,-.6038,4.7601;-5.3727,-.9104,4.6578;-4.2726,.4985,4.7343;-3.8109,-1.1119,6.0826;-2.3402,-.729,8.1176;-2.7003,-1.6448,8.6164;-2.2439,.0402,8.9058;-.9587,-.9889,7.5063;-.6145,-.0745,6.9892;-1.0527,-1.7726,6.7309;.0712,-1.4265,8.5476;-.3293,-2.3028,9.0907;.1902,-.6255,9.3038;1.4454,-1.7857,7.9738;1.3277,-2.6041,7.2384;2.0704,-2.1947,8.7884;2.183,-.6171,7.321;3.1938,-.9176,6.9941;1.6498,-.2377,6.4318;2.2956,.2246,8.0286;-3.9532,-2.3799,6.3035;-4.4464,-2.4316,7.3111;-3.352,-.2671,7.0945;-3.3125,.794,6.8265;-5.7903,2.3534,7.9973;-5.614,1.9359,6.9906;-5.6567,3.4462,7.9267;-6.8462,2.1601,8.2593;-4.8421,1.7549,9.0357;-3.7976,1.9229,8.7209;-4.9573,2.3012,9.9878;-5.0601,.2696,9.3245;-6.03,.142,9.845;-4.2959,-.1164,10.0181;-5.1547,-.6798,8.1486;-5.0582,-1.9268,8.3742;-5.8552,-.3472,7.3523;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264723257960</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001702028209 0.000375247239 0.032105176417 0.008419451088</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115076033 -0.000415971 0.000456191 0.001001485 0.001796430 0.002443329 0.002931013 0.003347878 0.005629440 0.006200517 0.007520352 0.007810472 0.008290260 0.009186392 0.009991519 0.010636887 0.012013647 0.012482871 0.013816573 0.015061414 0.017695850 0.020050039 0.022727960 0.023892232 0.025217184 0.028597207 0.029738888 0.032881190 0.035709382 0.038646974 0.042076232 0.043461048 0.047304312 0.047580622 0.049633523 0.051406566 0.054550878 0.054913365 0.057081527 0.058854656 0.060758293 0.062017687 0.063700654 0.064419631 0.067073782 0.069127083 0.073289207 0.074374960 0.075537008 0.077398451 0.079547620 0.082584963 0.086570808 0.090572083 0.090766673 0.093307833 0.095970202 0.101201834 0.107167611 0.110804161 0.113374084 0.115114587 0.116130008 0.120989783 0.121602095 0.123087898 0.126271931 0.129132975 0.135922108 0.138227188 0.140701489 0.142364786 0.155323225 0.159332523 0.165705367 0.167796295 0.181686847 0.183742561 0.192922461 0.196877650 0.201732280 0.206205080 0.212215715 0.222252436 0.229285301 0.233272108 0.242015776 0.258181238 0.265534505 0.280053304 0.294934214 0.301935894 0.323425081 0.341863819 0.370148280 0.407980818 0.412677600 0.472941610 0.533354704 0.550502230 0.583443643 0.645395058 0.660333796 0.686029202 0.716432247 0.773756018 0.776169309 0.783080533 0.791137292 0.808080501 0.811716048 0.819363285 0.827126199 0.833262282 0.836485226 0.868905942 0.875934423 0.884661929 0.897153960 0.908718064 0.910529593 0.915020987 0.917895949 0.919896126 0.941542290 0.948851329 0.957929685 0.971649544 0.990002751 0.995405256 1.035822677 1.049975963 1.095655542 1.107902639 1.327180333</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="-3.2149225" y3="-1.33626618" z3="1.07278614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.15502928" y3="-1.02830764" z3="1.12768618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.61054058" y3="-1.00545745" z3="0.09774244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.24301744" y3="-2.44023113" z3="1.09057408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02044061" y3="-0.75005313" z3="2.22958698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.08080103" y3="-1.04876377" z3="2.1304599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00542853" y3="0.35442942" z3="2.16981805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.50352133" y3="-1.18968897" z3="3.59869073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44513044" y3="-0.88581496" z3="3.71160837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.52348067" y3="-2.29147348" z3="3.67041725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.32003702" y3="-0.61001686" z3="4.76224828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37421315" y3="-0.92640484" z3="4.65474106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.28679582" y3="0.49238475" z3="4.73809596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.81717359" y3="-1.11417976" z3="6.0861415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3432916" y3="-0.72981073" z3="8.11829726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70363979" y3="-1.64507821" z3="8.61759878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24494144" y3="0.03930513" z3="8.90462162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96310895" y3="-0.99006232" z3="7.50515908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62164983" y3="-0.07631911" z3="6.98496023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.05916353" y3="-1.77529138" z3="6.73209095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07047565" y3="-1.42465812" z3="8.5444567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32739693" y3="-2.29798903" z3="9.09343172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19329509" y3="-0.62072842" z3="9.29651239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.44045306" y3="-1.78711917" z3="7.96646668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.31965408" y3="-2.61213919" z3="7.23975615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07116828" y3="-2.18747924" z3="8.78073166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17106466" y3="-0.6232568" z3="7.29849203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.17993453" y3="-0.92547261" z3="6.97044047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.63189149" y3="-0.25418985" z3="6.40881785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28587517" y3="0.22546703" z3="7.99698147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9603979" y3="-2.38103613" z3="6.31080345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45154354" y3="-2.42843013" z3="7.31889964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35516376" y3="-0.26810667" z3="7.09326786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.31527926" y3="0.7954511" z3="6.8270042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.79086238" y3="2.35468883" z3="8.00299304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.6168408" y3="1.93495781" z3="6.99662819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.65574487" y3="3.44664397" z3="7.93089106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.8464726" y3="2.16411235" z3="8.26891226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84137313" y3="1.75811977" z3="9.03961164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.79660204" y3="1.92560512" z3="8.72285279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95634945" y3="2.30504" z3="9.99253052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06131717" y3="0.27335563" z3="9.3284402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03322799" y3="0.14558334" z3="9.8485769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29863594" y3="-0.11426466" z3="10.02311267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15793037" y3="-0.67716654" z3="8.15323924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06025164" y3="-1.92381639" z3="8.37956529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.85957913" y3="-0.3467341" z3="7.35861091">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2149,-1.3363,1.0728;-2.155,-1.0283,1.1277;-3.6105,-1.0055,.0977;-3.243,-2.4402,1.0906;-4.0204,-.7501,2.2296;-5.0808,-1.0488,2.1305;-4.0054,.3544,2.1698;-3.5035,-1.1897,3.5987;-2.4451,-.8858,3.7116;-3.5235,-2.2915,3.6704;-4.32,-.61,4.7622;-5.3742,-.9264,4.6547;-4.2868,.4924,4.7381;-3.8172,-1.1142,6.0861;-2.3433,-.7298,8.1183;-2.7036,-1.6451,8.6176;-2.2449,.0393,8.9046;-.9631,-.9901,7.5052;-.6216,-.0763,6.985;-1.0592,-1.7753,6.7321;.0705,-1.4247,8.5445;-.3274,-2.298,9.0934;.1933,-.6207,9.2965;1.4405,-1.7871,7.9665;1.3197,-2.6121,7.2398;2.0712,-2.1875,8.7807;2.1711,-.6233,7.2985;3.1799,-.9255,6.9704;1.6319,-.2542,6.4088;2.2859,.2255,7.997;-3.9604,-2.381,6.3108;-4.4515,-2.4284,7.3189;-3.3552,-.2681,7.0933;-3.3153,.7955,6.827;-5.7909,2.3547,8.003;-5.6168,1.935,6.9966;-5.6557,3.4466,7.9309;-6.8465,2.1641,8.2689;-4.8414,1.7581,9.0396;-3.7966,1.9256,8.7229;-4.9563,2.305,9.9925;-5.0613,.2734,9.3284;-6.0332,.1456,9.8486;-4.2986,-.1143,10.0231;-5.1579,-.6772,8.1532;-5.0603,-1.9238,8.3796;-5.8596,-.3467,7.3586;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264730019160</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001734561342 0.000456743862 0.029250935393 0.008421179346</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115078806 -0.000777692 0.000576660 0.001250207 0.001837344 0.002531251 0.002948425 0.003393251 0.005629556 0.006202881 0.007517856 0.007822576 0.008290016 0.009206286 0.010041158 0.010638222 0.012029443 0.012483391 0.013818696 0.015078989 0.017695816 0.020051574 0.022733586 0.023913690 0.025218373 0.028598884 0.029763936 0.032883090 0.035712000 0.038648714 0.042076223 0.043469743 0.047313606 0.047581668 0.049634369 0.051416085 0.054595658 0.054918535 0.057093857 0.058917019 0.060796041 0.062019364 0.063741213 0.064436234 0.067154536 0.069138272 0.073310321 0.074385721 0.075536814 0.077401760 0.079552953 0.082586944 0.086581150 0.090573214 0.090768034 0.093314322 0.095980659 0.101207150 0.107176932 0.110814104 0.113409507 0.115114879 0.116136337 0.120990917 0.121646898 0.123094236 0.126301670 0.129133557 0.135921720 0.138249946 0.140702287 0.142392692 0.155324545 0.159337163 0.165723917 0.167849864 0.181732203 0.183743393 0.192934072 0.196877900 0.201736281 0.206224466 0.212313086 0.222301270 0.229323035 0.233274600 0.242026693 0.258338601 0.265546601 0.280063716 0.294955570 0.301939180 0.323427740 0.341882775 0.370176552 0.407988145 0.412746905 0.472943662 0.533393232 0.550505262 0.583453902 0.645448942 0.660354536 0.686086151 0.716599914 0.773781506 0.776187468 0.783147663 0.791139458 0.808081466 0.811816358 0.819363439 0.827129982 0.833273829 0.836495067 0.868906014 0.875944526 0.884682754 0.897163660 0.908799449 0.910555417 0.915022185 0.918033169 0.919923902 0.941544059 0.948925726 0.957930950 0.971682510 0.990011825 0.995526654 1.035946475 1.050091698 1.095889496 1.107918479 1.327232539</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="-3.20044793" y3="-1.32376247" z3="1.08211731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.14457614" y3="-1.00512536" z3="1.14137286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.59742549" y3="-0.99240706" z3="0.10762254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21706132" y3="-2.42816942" z3="1.09620372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01536033" y3="-0.7480993" z3="2.23700841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.07229058" y3="-1.05785821" z3="2.13496366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0121182" y3="0.35703422" z3="2.17943321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49770542" y3="-1.18505985" z3="3.60593562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.44344565" y3="-0.87087829" z3="3.72144578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.50723237" y3="-2.28754702" z3="3.67665621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.32284233" y3="-0.61437646" z3="4.76615499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37456867" y3="-0.939985" z3="4.65552207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.30012883" y3="0.48893844" z3="4.74218701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.8191538" y3="-1.11674626" z3="6.0905022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34354941" y3="-0.72467281" z3="8.12075283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70318199" y3="-1.63781844" z3="8.62636029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24290067" y3="0.04921883" z3="8.90445436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96504409" y3="-0.99002443" z3="7.50450467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62258865" y3="-0.07950035" z3="6.9792363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.0633763" y3="-1.77933457" z3="6.73483008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0701741" y3="-1.42067822" z3="8.54334981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.33022392" y3="-2.28921715" z3="9.0994901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19839675" y3="-0.611133" z3="9.28920137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.43852581" y3="-1.79315631" z3="7.96226093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.31260047" y3="-2.62600649" z3="7.24398976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07093068" y3="-2.18734207" z3="8.77801401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17068741" y3="-0.63840384" z3="7.27903999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.17854545" y3="-0.94605908" z3="6.94910213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.62972753" y3="-0.2778466" z3="6.38708822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.28889024" y3="0.21867756" z3="7.96773053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95934368" y3="-2.38429757" z3="6.31608466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45011517" y3="-2.433969" z3="7.32534959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35908047" y3="-0.2675966" z3="7.09892286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.32148502" y3="0.7920717" z3="6.82612884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.79963423" y3="2.35320065" z3="7.99550635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.62605617" y3="1.93193642" z3="6.9900561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.66862732" y3="3.44739765" z3="7.9213957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.85353884" y3="2.15893097" z3="8.26202615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84741268" y3="1.76034674" z3="9.03472262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8041001" y3="1.92958279" z3="8.71731552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96212158" y3="2.31031971" z3="9.98537253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06230187" y3="0.27476954" z3="9.33012633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03080741" y3="0.14720441" z3="9.85337197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29579087" y3="-0.10792811" z3="10.02449978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.15836719" y3="-0.67963403" z3="8.1578132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06050023" y3="-1.92512141" z3="8.38923311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.86145752" y3="-0.35053755" z3="7.36089554">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.2004,-1.3238,1.0821;-2.1446,-1.0051,1.1414;-3.5974,-.9924,.1076;-3.2171,-2.4282,1.0962;-4.0154,-.7481,2.237;-5.0723,-1.0579,2.135;-4.0121,.357,2.1794;-3.4977,-1.1851,3.6059;-2.4434,-.8709,3.7214;-3.5072,-2.2875,3.6767;-4.3228,-.6144,4.7662;-5.3746,-.94,4.6555;-4.3001,.4889,4.7422;-3.8192,-1.1167,6.0905;-2.3435,-.7247,8.1208;-2.7032,-1.6378,8.6264;-2.2429,.0492,8.9045;-.965,-.99,7.5045;-.6226,-.0795,6.9792;-1.0634,-1.7793,6.7348;.0702,-1.4207,8.5433;-.3302,-2.2892,9.0995;.1984,-.6111,9.2892;1.4385,-1.7932,7.9623;1.3126,-2.626,7.244;2.0709,-2.1873,8.778;2.1707,-.6384,7.279;3.1785,-.9461,6.9491;1.6297,-.2778,6.3871;2.2889,.2187,7.9677;-3.9593,-2.3843,6.3161;-4.4501,-2.434,7.3253;-3.3591,-.2676,7.0989;-3.3215,.7921,6.8261;-5.7996,2.3532,7.9955;-5.6261,1.9319,6.9901;-5.6686,3.4474,7.9214;-6.8535,2.1589,8.262;-4.8474,1.7603,9.0347;-3.8041,1.9296,8.7173;-4.9621,2.3103,9.9854;-5.0623,.2748,9.3301;-6.0308,.1472,9.8534;-4.2958,-.1079,10.0245;-5.1584,-.6796,8.1578;-5.0605,-1.9251,8.3892;-5.8615,-.3505,7.3609;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264734746282</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002106234232 0.000582066987 0.032737520754 0.008423020316</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115080039 -0.000832470 0.000629446 0.001456066 0.001973492 0.002562214 0.002954087 0.003522396 0.005639538 0.006203985 0.007523836 0.007823320 0.008288023 0.009208624 0.010080939 0.010638888 0.012035765 0.012483734 0.013824837 0.015094583 0.017696518 0.020051293 0.022738092 0.023932563 0.025217862 0.028598235 0.029803835 0.032891521 0.035711270 0.038650235 0.042077966 0.043477309 0.047315581 0.047581642 0.049636760 0.051430000 0.054637046 0.054918731 0.057108832 0.059016571 0.060849282 0.062020881 0.063750486 0.064477280 0.067288574 0.069138730 0.073368004 0.074400052 0.075537183 0.077403773 0.079560182 0.082588600 0.086603836 0.090574230 0.090792104 0.093314618 0.095993715 0.101208768 0.107179447 0.110814864 0.113474330 0.115116816 0.116175840 0.120991870 0.121724632 0.123100147 0.126389936 0.129148865 0.135925611 0.138286901 0.140702374 0.142392072 0.155334741 0.159338591 0.165730736 0.167928532 0.181816241 0.183743247 0.193013709 0.196884133 0.201736969 0.206259597 0.212492691 0.222335153 0.229403382 0.233292981 0.242051700 0.258664440 0.265615132 0.280128688 0.294980779 0.301960712 0.323481756 0.341907455 0.370234279 0.407989146 0.412806713 0.472944854 0.533419141 0.550506307 0.583462970 0.645510031 0.660414042 0.686127917 0.716824889 0.773786707 0.776218299 0.783172885 0.791139821 0.808098762 0.811917810 0.819375373 0.827131902 0.833281943 0.836508250 0.868930656 0.875972162 0.884757346 0.897184306 0.908882143 0.910783871 0.915025425 0.918132701 0.920028892 0.941622718 0.948980185 0.957935124 0.971687563 0.990083036 0.995610558 1.036170135 1.050260452 1.096233735 1.108080194 1.327341195</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="-3.17807055" y3="-1.31524676" z3="1.08715866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.12554639" y3="-0.98652191" z3="1.15304862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.57365305" y3="-0.98766848" z3="0.11012578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.1843238" y3="-2.41962918" z3="1.09935084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00482232" y3="-0.7494268" z3="2.23910596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.0587123" y3="-1.06785821" z3="2.12914456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01107557" y3="0.35536877" z3="2.1838135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49163908" y3="-1.18449632" z3="3.61102415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43982317" y3="-0.86240403" z3="3.73433313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.49266774" y3="-2.28703323" z3="3.67955193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.32861805" y3="-0.62208049" z3="4.76828033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37643957" y3="-0.95670453" z3="4.65134953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31491243" y3="0.48063474" z3="4.74649907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82655567" y3="-1.12064101" z3="6.09429504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34736673" y3="-0.72478012" z3="8.11923253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70565671" y3="-1.63601894" z3="8.62686738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24480024" y3="0.04990828" z3="8.89971976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97057635" y3="-0.99131346" z3="7.50109953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63041814" y3="-0.08233007" z3="6.9718034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07115408" y3="-1.78285164" z3="6.7353102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06785884" y3="-1.41767569" z3="8.53904166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.33070949" y3="-2.28226394" z3="9.10143397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19924169" y3="-0.6049349" z3="9.2799887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.43283819" y3="-1.79382962" z3="7.9568623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.30442313" y3="-2.63325452" z3="7.24814404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06969126" y3="-2.17885386" z3="8.77432641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15998999" y3="-0.64559772" z3="7.25842507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.16725578" y3="-0.95482859" z3="6.93089493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.61508397" y3="-0.2968367" z3="6.36357898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27908931" y3="0.21877792" z3="7.9367992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96719409" y3="-2.38688996" z3="6.3242348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45357921" y3="-2.43137767" z3="7.33373594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.36388983" y3="-0.26948591" z3="7.09666324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.32722918" y3="0.79303736" z3="6.82564898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.8000489" y3="2.35365331" z3="8.00151737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.62792817" y3="1.92956608" z3="6.99645358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6667389" y3="3.44462132" z3="7.9222481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.85545874" y3="2.16211813" z3="8.27001823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.84628887" y3="1.76291152" z3="9.03743631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.80329345" y3="1.93033425" z3="8.71610522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.95785396" y3="2.31402268" z3="9.98774423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06185516" y3="0.27927025" z3="9.33434495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03032996" y3="0.15268894" z3="9.85984083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29471028" y3="-0.10286585" z3="10.02639574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16174628" y3="-0.6771014" z3="8.16458862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05991761" y3="-1.92286176" z3="8.39585895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.86735216" y3="-0.35191296" z3="7.37190757">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1781,-1.3152,1.0872;-2.1255,-.9865,1.153;-3.5737,-.9877,.1101;-3.1843,-2.4196,1.0994;-4.0048,-.7494,2.2391;-5.0587,-1.0679,2.1291;-4.0111,.3554,2.1838;-3.4916,-1.1845,3.611;-2.4398,-.8624,3.7343;-3.4927,-2.287,3.6796;-4.3286,-.6221,4.7683;-5.3764,-.9567,4.6513;-4.3149,.4806,4.7465;-3.8266,-1.1206,6.0943;-2.3474,-.7248,8.1192;-2.7057,-1.636,8.6269;-2.2448,.0499,8.8997;-.9706,-.9913,7.5011;-.6304,-.0823,6.9718;-1.0712,-1.7829,6.7353;.0679,-1.4177,8.539;-.3307,-2.2823,9.1014;.1992,-.6049,9.28;1.4328,-1.7938,7.9569;1.3044,-2.6333,7.2481;2.0697,-2.1789,8.7743;2.16,-.6456,7.2584;3.1673,-.9548,6.9309;1.6151,-.2968,6.3636;2.2791,.2188,7.9368;-3.9672,-2.3869,6.3242;-4.4536,-2.4314,7.3337;-3.3639,-.2695,7.0967;-3.3272,.793,6.8256;-5.8,2.3537,8.0015;-5.6279,1.9296,6.9965;-5.6667,3.4446,7.9222;-6.8555,2.1621,8.27;-4.8463,1.7629,9.0374;-3.8033,1.9303,8.7161;-4.9579,2.314,9.9877;-5.0619,.2793,9.3343;-6.0303,.1527,9.8598;-4.2947,-.1029,10.0264;-5.1617,-.6771,8.1646;-5.0599,-1.9229,8.3959;-5.8674,-.3519,7.3719;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264748346083</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002152722261 0.000527317025 0.031782071653 0.008421608201</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115080697 -0.000642882 0.000636424 0.001487448 0.002108906 0.002565179 0.002953257 0.003624110 0.005667438 0.006204471 0.007553195 0.007821897 0.008291497 0.009210964 0.010082168 0.010642781 0.012031484 0.012483923 0.013828601 0.015093994 0.017695794 0.020051304 0.022745379 0.023941423 0.025222090 0.028598130 0.029846032 0.032931039 0.035719474 0.038650057 0.042085901 0.043483787 0.047315707 0.047582251 0.049641455 0.051443215 0.054639819 0.054919806 0.057110831 0.059066456 0.060868451 0.062022992 0.063753234 0.064475583 0.067386963 0.069156972 0.073399051 0.074422663 0.075546488 0.077404754 0.079569515 0.082589954 0.086628840 0.090579681 0.090816794 0.093329958 0.096000783 0.101210290 0.107180652 0.110817100 0.113504404 0.115132163 0.116228600 0.120992858 0.121785786 0.123102217 0.126514319 0.129194093 0.135930468 0.138316725 0.140706581 0.142395253 0.155358485 0.159339249 0.165735680 0.167994222 0.181876804 0.183743093 0.193110393 0.196893571 0.201739103 0.206270603 0.212600928 0.222350829 0.229477773 0.233347711 0.242071465 0.258911858 0.265619864 0.280189551 0.295039779 0.301991051 0.323527745 0.341918165 0.370291029 0.407992260 0.412827995 0.472954983 0.533424920 0.550511962 0.583465685 0.645591743 0.660444145 0.686165702 0.716936123 0.773797496 0.776272994 0.783173928 0.791142309 0.808179269 0.811946695 0.819425622 0.827134196 0.833282761 0.836514528 0.868988267 0.876007621 0.884837761 0.897233962 0.908899116 0.911052197 0.915026745 0.918142776 0.920190686 0.941818703 0.949046850 0.957940746 0.971703684 0.990136401 0.995713300 1.036301931 1.050361948 1.096445451 1.108456766 1.327526896</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="-3.16052029" y3="-1.3039506" z3="1.09590052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.11143987" y3="-0.96405474" z3="1.16607033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.55331148" y3="-0.97922637" z3="0.11788416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.15484195" y3="-2.40842026" z3="1.10779476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.99856644" y3="-0.74823687" z3="2.24418993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.04810693" y3="-1.07786018" z3="2.12987723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01577315" y3="0.35685886" z3="2.190257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48702476" y3="-1.17993561" z3="3.61736074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43918783" y3="-0.84775503" z3="3.74461659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.4775715" y3="-2.28250702" z3="3.68431618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.33340537" y3="-0.62765506" z3="4.77209343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37727678" y3="-0.97252508" z3="4.65196756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32923694" y3="0.47598697" z3="4.7510736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82981815" y3="-1.12297325" z3="6.09890658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3476272" y3="-0.72290585" z3="8.12279712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70624018" y3="-1.63276398" z3="8.63448365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24241638" y3="0.05460302" z3="8.90154434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97244078" y3="-0.99260957" z3="7.50174905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63369082" y3="-0.08599772" z3="6.9675514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07483931" y3="-1.78762332" z3="6.73861407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06906477" y3="-1.41449208" z3="8.53772688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32899581" y3="-2.27478426" z3="9.1074449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20544856" y3="-0.59669991" z3="9.27285843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.43048649" y3="-1.7987237" z3="7.95102801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.2970919" y3="-2.64565992" z3="7.25129868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07152727" y3="-2.17588052" z3="8.76775518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15451297" y3="-0.65795396" z3="7.23665167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.15955018" y3="-0.97174493" z3="6.90599975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.60503366" y3="-0.31858294" z3="6.34178839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27746236" y3="0.21418605" z3="7.90501712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96943998" y3="-2.38930863" z3="6.33055207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45577315" y3="-2.43401771" z3="7.34128874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.36650548" y3="-0.26959387" z3="7.10179115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.3295858" y3="0.78926605" z3="6.82493383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.80673115" y3="2.35220174" z3="7.99620621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.63662473" y3="1.92623549" z3="6.99231537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67670326" y3="3.44607325" z3="7.91754232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.85912371" y3="2.15917572" z3="8.26873357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.85045576" y3="1.76580318" z3="9.03428343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8078227" y3="1.93477748" z3="8.71264421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96330228" y3="2.31985291" z3="9.98307603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06342818" y3="0.28207781" z3="9.33651412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.03109917" y3="0.15547866" z3="9.86305479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29496497" y3="-0.09702298" z3="10.0303156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16248285" y3="-0.67754996" z3="8.16854368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06309498" y3="-1.921612" z3="8.40456755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.86819212" y3="-0.35261202" z3="7.37237191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1605,-1.304,1.0959;-2.1114,-.9641,1.1661;-3.5533,-.9792,.1179;-3.1548,-2.4084,1.1078;-3.9986,-.7482,2.2442;-5.0481,-1.0779,2.1299;-4.0158,.3569,2.1903;-3.487,-1.1799,3.6174;-2.4392,-.8478,3.7446;-3.4776,-2.2825,3.6843;-4.3334,-.6277,4.7721;-5.3773,-.9725,4.652;-4.3292,.476,4.7511;-3.8298,-1.123,6.0989;-2.3476,-.7229,8.1228;-2.7062,-1.6328,8.6345;-2.2424,.0546,8.9015;-.9724,-.9926,7.5017;-.6337,-.086,6.9676;-1.0748,-1.7876,6.7386;.0691,-1.4145,8.5377;-.329,-2.2748,9.1074;.2054,-.5967,9.2729;1.4305,-1.7987,7.951;1.2971,-2.6457,7.2513;2.0715,-2.1759,8.7678;2.1545,-.658,7.2367;3.1596,-.9717,6.906;1.605,-.3186,6.3418;2.2775,.2142,7.905;-3.9694,-2.3893,6.3306;-4.4558,-2.434,7.3413;-3.3665,-.2696,7.1018;-3.3296,.7893,6.8249;-5.8067,2.3522,7.9962;-5.6366,1.9262,6.9923;-5.6767,3.4461,7.9175;-6.8591,2.1592,8.2687;-4.8505,1.7658,9.0343;-3.8078,1.9348,8.7126;-4.9633,2.3199,9.9831;-5.0634,.2821,9.3365;-6.0311,.1555,9.8631;-4.295,-.097,10.0303;-5.1625,-.6775,8.1685;-5.0631,-1.9216,8.4046;-5.8682,-.3526,7.3724;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264758737522</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002378910342 0.000492202350 0.031471808366 0.008418128635</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115081256 -0.000504279 0.000636846 0.001487579 0.002156742 0.002566005 0.002952638 0.003655190 0.005694823 0.006213109 0.007583397 0.007822443 0.008300672 0.009222464 0.010083777 0.010645698 0.012039048 0.012484131 0.013830464 0.015100611 0.017696370 0.020052012 0.022749847 0.023942856 0.025225829 0.028597524 0.029874436 0.032995149 0.035736003 0.038650080 0.042106289 0.043486591 0.047319246 0.047582469 0.049646190 0.051451174 0.054642672 0.054920881 0.057111260 0.059076810 0.060871269 0.062026625 0.063756843 0.064473774 0.067421209 0.069193737 0.073408907 0.074435231 0.075557472 0.077404023 0.079576268 0.082591443 0.086637145 0.090583683 0.090837045 0.093362481 0.096000444 0.101212569 0.107182547 0.110829337 0.113510687 0.115164403 0.116268116 0.120996103 0.121816202 0.123106401 0.126619438 0.129222659 0.135940171 0.138331640 0.140706850 0.142407904 0.155389775 0.159339780 0.165738020 0.168028959 0.181894155 0.183749010 0.193213177 0.196897002 0.201739399 0.206283494 0.212640052 0.222358837 0.229553028 0.233414824 0.242076059 0.259016573 0.265629862 0.280251373 0.295062583 0.302023443 0.323576705 0.341928664 0.370318653 0.408003758 0.412833573 0.472958933 0.533425030 0.550515812 0.583473615 0.645669344 0.660479975 0.686172860 0.716976406 0.773800934 0.776313387 0.783201033 0.791146262 0.808281441 0.811946424 0.819494867 0.827136596 0.833285962 0.836515174 0.869056474 0.876052464 0.884902014 0.897244197 0.908911231 0.911220620 0.915028111 0.918146332 0.920262411 0.942035092 0.949056802 0.957955159 0.971714218 0.990204836 0.995759175 1.036438928 1.050392824 1.096599062 1.108889639 1.327732452</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="-3.14111653" y3="-1.29336277" z3="1.10251556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.09663153" y3="-0.94282315" z3="1.17910165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.53491536" y3="-0.96984619" z3="0.12351435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.12402393" y3="-2.39776757" z3="1.11088634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.98962297" y3="-0.74853191" z3="2.24866893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.03566262" y3="-1.08803886" z3="2.1286779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01786367" y3="0.35614334" z3="2.19722504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48002594" y3="-1.17764561" z3="3.62352851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43597724" y3="-0.83616785" z3="3.75621204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.4611641" y3="-2.28025198" z3="3.68908098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.33702858" y3="-0.63376312" z3="4.77470848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37750934" y3="-0.98754267" z3="4.64901457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34322598" y3="0.46911974" z3="4.75470662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83463977" y3="-1.12640242" z3="6.10267901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35045813" y3="-0.71843159" z3="8.12111615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70794818" y3="-1.62524976" z3="8.63800018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24274058" y3="0.06263418" z3="8.89510014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97724432" y3="-0.99316921" z3="7.49799413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63806427" y3="-0.08995166" z3="6.95807925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.08316134" y3="-1.7920261" z3="6.74032589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06644579" y3="-1.41085447" z3="8.53438622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.33236488" y3="-2.26597893" z3="9.11148763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20718381" y3="-0.58844508" z3="9.2629995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.4258038" y3="-1.80185686" z3="7.94681167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.28927978" y3="-2.6561851" z3="7.25713803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06960931" y3="-2.17120718" z3="8.76628984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14794583" y3="-0.67045041" z3="7.21649787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.15304039" y3="-0.98712234" z3="6.88786464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.59636128" y3="-0.34236101" z3="6.31784627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27165459" y3="0.20987646" z3="7.87354531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97161992" y3="-2.39233328" z3="6.33773974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45448383" y3="-2.43470851" z3="7.34932526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37179372" y3="-0.26990695" z3="7.10079356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33853058" y3="0.79127242" z3="6.82461306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.81109106" y3="2.35213101" z3="7.99817058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.64044067" y3="1.92364445" z3="6.99461364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.68134465" y3="3.44347446" z3="7.91303417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.86523883" y3="2.1582695" z3="8.26985401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.85269301" y3="1.76864306" z3="9.03504371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.81153382" y3="1.93749882" z3="8.70984576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96292675" y3="2.32418718" z3="9.98298997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06307806" y3="0.28501103" z3="9.34013032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02868635" y3="0.15870577" z3="9.87011853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29200171" y3="-0.09192644" z3="10.03147758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16476317" y3="-0.67738817" z3="8.1752945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0589869" y3="-1.92200174" z3="8.41260644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.87420631" y3="-0.35757521" z3="7.38369829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1411,-1.2934,1.1025;-2.0966,-.9428,1.1791;-3.5349,-.9698,.1235;-3.124,-2.3978,1.1109;-3.9896,-.7485,2.2487;-5.0357,-1.088,2.1287;-4.0179,.3561,2.1972;-3.48,-1.1776,3.6235;-2.436,-.8362,3.7562;-3.4612,-2.2803,3.6891;-4.337,-.6338,4.7747;-5.3775,-.9875,4.649;-4.3432,.4691,4.7547;-3.8346,-1.1264,6.1027;-2.3505,-.7184,8.1211;-2.7079,-1.6252,8.638;-2.2427,.0626,8.8951;-.9772,-.9932,7.498;-.6381,-.09,6.9581;-1.0832,-1.792,6.7403;.0664,-1.4109,8.5344;-.3324,-2.266,9.1115;.2072,-.5884,9.263;1.4258,-1.8019,7.9468;1.2893,-2.6562,7.2571;2.0696,-2.1712,8.7663;2.1479,-.6705,7.2165;3.153,-.9871,6.8879;1.5964,-.3424,6.3178;2.2717,.2099,7.8735;-3.9716,-2.3923,6.3377;-4.4545,-2.4347,7.3493;-3.3718,-.2699,7.1008;-3.3385,.7913,6.8246;-5.8111,2.3521,7.9982;-5.6404,1.9236,6.9946;-5.6813,3.4435,7.913;-6.8652,2.1583,8.2699;-4.8527,1.7686,9.035;-3.8115,1.9375,8.7098;-4.9629,2.3242,9.983;-5.0631,.285,9.3401;-6.0287,.1587,9.8701;-4.292,-.0919,10.0315;-5.1648,-.6774,8.1753;-5.059,-1.922,8.4126;-5.8742,-.3576,7.3837;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264766491585</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002455956065 0.000472935956 0.031480904512 0.008421985208</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115081945 -0.000469139 0.000645133 0.001508943 0.002174534 0.002566625 0.002951871 0.003670729 0.005711760 0.006232133 0.007594217 0.007831088 0.008316378 0.009232141 0.010097681 0.010646745 0.012055411 0.012485367 0.013830129 0.015126835 0.017696889 0.020052291 0.022757351 0.023950095 0.025236779 0.028596694 0.029898868 0.033062998 0.035753321 0.038650301 0.042138505 0.043491488 0.047324293 0.047582536 0.049652460 0.051454715 0.054664437 0.054926582 0.057111201 0.059077251 0.060873539 0.062032822 0.063766512 0.064479791 0.067440787 0.069218241 0.073407243 0.074446288 0.075566563 0.077404088 0.079582439 0.082593683 0.086640205 0.090584789 0.090839186 0.093402775 0.096010572 0.101215159 0.107185369 0.110845639 0.113510421 0.115210514 0.116292443 0.120997275 0.121828393 0.123109430 0.126704868 0.129259838 0.135945245 0.138336782 0.140707010 0.142416067 0.155419102 0.159340413 0.165740763 0.168050099 0.181900547 0.183756441 0.193278228 0.196900716 0.201740453 0.206285596 0.212648341 0.222370253 0.229612632 0.233449244 0.242079259 0.259058381 0.265679729 0.280285279 0.295103940 0.302043329 0.323590398 0.341940899 0.370327219 0.408013243 0.412834751 0.472965698 0.533424822 0.550516096 0.583476474 0.645777414 0.660495008 0.686178971 0.716985806 0.773807970 0.776364193 0.783244584 0.791154692 0.808391335 0.811959856 0.819571488 0.827146539 0.833300000 0.836518698 0.869108507 0.876088872 0.884941431 0.897262388 0.908915896 0.911271884 0.915030271 0.918156279 0.920306737 0.942237683 0.949073564 0.957969614 0.971718863 0.990225128 0.995838573 1.036498580 1.050405780 1.096685487 1.109328193 1.328025428</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="-3.12162937" y3="-1.28155452" z3="1.11079068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.08077359" y3="-0.91938664" z3="1.19163999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.51279698" y3="-0.96296247" z3="0.12974546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.09254303" y3="-2.38569631" z3="1.11932618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.98197117" y3="-0.74746586" z3="2.25279528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.02383014" y3="-1.09686558" z3="2.12614774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0203233" y3="0.35731242" z3="2.20290859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47601804" y3="-1.17476985" z3="3.62955621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4351647" y3="-0.82475986" z3="3.76855968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.44756229" y3="-2.27737235" z3="3.69289835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.34320173" y3="-0.64106933" z3="4.77803243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37923797" y3="-1.00481537" z3="4.64828534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.3583294" y3="0.46246298" z3="4.75957305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84009954" y3="-1.1296764" z3="6.10733144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35120265" y3="-0.7193759" z3="8.12411155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.70830313" y3="-1.62474237" z3="8.64413562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24071832" y3="0.063475" z3="8.89642842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97994243" y3="-0.99574399" z3="7.49774996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6441752" y3="-0.09459642" z3="6.9526334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.08720147" y3="-1.7981712" z3="6.74331834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06762909" y3="-1.40721263" z3="8.53158313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32920703" y3="-2.25790958" z3="9.11621007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21254446" y3="-0.57994877" z3="9.25421665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.42285803" y3="-1.80507416" z3="7.94060014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.28176091" y3="-2.66605218" z3="7.26020047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07132591" y3="-2.16542243" z3="8.75898621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14129904" y3="-0.68042663" z3="7.19537059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.1437285" y3="-1.00165776" z3="6.86473344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.58451555" y3="-0.36181545" z3="6.29744183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26955693" y3="0.20640312" z3="7.84294469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97883556" y3="-2.39470204" z3="6.34531745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45968432" y3="-2.43515879" z3="7.35760335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37424369" y3="-0.27141684" z3="7.10460737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33917595" y3="0.78633369" z3="6.82296928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.8165032" y3="2.3502528" z3="7.99542029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.64925455" y3="1.9194706" z3="6.99314515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.68896434" y3="3.44351948" z3="7.91046275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.86760784" y3="2.1567105" z3="8.27302619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.85515828" y3="1.77127514" z3="9.03214782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.81387401" y3="1.94044326" z3="8.70564692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96523681" y3="2.33000388" z3="9.97829274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06394149" y3="0.28940209" z3="9.34282234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02936032" y3="0.1636149" z3="9.87393559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.29193182" y3="-0.08421739" z3="10.03488027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16604647" y3="-0.67621134" z3="8.18032777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06363631" y3="-1.91870484" z3="8.42145902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.87501603" y3="-0.35638734" z3="7.3850326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1216,-1.2816,1.1108;-2.0808,-.9194,1.1916;-3.5128,-.963,.1297;-3.0925,-2.3857,1.1193;-3.982,-.7475,2.2528;-5.0238,-1.0969,2.1261;-4.0203,.3573,2.2029;-3.476,-1.1748,3.6296;-2.4352,-.8248,3.7686;-3.4476,-2.2774,3.6929;-4.3432,-.6411,4.778;-5.3792,-1.0048,4.6483;-4.3583,.4625,4.7596;-3.8401,-1.1297,6.1073;-2.3512,-.7194,8.1241;-2.7083,-1.6247,8.6441;-2.2407,.0635,8.8964;-.9799,-.9957,7.4977;-.6442,-.0946,6.9526;-1.0872,-1.7982,6.7433;.0676,-1.4072,8.5316;-.3292,-2.2579,9.1162;.2125,-.5799,9.2542;1.4229,-1.8051,7.9406;1.2818,-2.6661,7.2602;2.0713,-2.1654,8.759;2.1413,-.6804,7.1954;3.1437,-1.0017,6.8647;1.5845,-.3618,6.2974;2.2696,.2064,7.8429;-3.9788,-2.3947,6.3453;-4.4597,-2.4352,7.3576;-3.3742,-.2714,7.1046;-3.3392,.7863,6.823;-5.8165,2.3503,7.9954;-5.6493,1.9195,6.9931;-5.689,3.4435,7.9105;-6.8676,2.1567,8.273;-4.8552,1.7713,9.0321;-3.8139,1.9404,8.7056;-4.9652,2.33,9.9783;-5.0639,.2894,9.3428;-6.0294,.1636,9.8739;-4.2919,-.0842,10.0349;-5.166,-.6762,8.1803;-5.0636,-1.9187,8.4215;-5.875,-.3564,7.385;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264772866307</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002356027744 0.000464335344 0.030973498242 0.008417992237</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115082598 -0.000430626 0.000659175 0.001553730 0.002176996 0.002567597 0.002951599 0.003674078 0.005716698 0.006267328 0.007596816 0.007837411 0.008327745 0.009238533 0.010118480 0.010647627 0.012076825 0.012487177 0.013830292 0.015157636 0.017699320 0.020052254 0.022768756 0.023967036 0.025246318 0.028597898 0.029917278 0.033125216 0.035765737 0.038650507 0.042182211 0.043495952 0.047327950 0.047583240 0.049660305 0.051457775 0.054689213 0.054936686 0.057112216 0.059079342 0.060878146 0.062039825 0.063783025 0.064484220 0.067449513 0.069235962 0.073408624 0.074453488 0.075570376 0.077404851 0.079587962 0.082596162 0.086640557 0.090584813 0.090839325 0.093440827 0.096034406 0.101221324 0.107195725 0.110864614 0.113511592 0.115258620 0.116307568 0.120999722 0.121834062 0.123115566 0.126767156 0.129276628 0.135950882 0.138337923 0.140712261 0.142422711 0.155447305 0.159341081 0.165743530 0.168063789 0.181902445 0.183772190 0.193342141 0.196902670 0.201740980 0.206291532 0.212652631 0.222386770 0.229686655 0.233468816 0.242079683 0.259081334 0.265694217 0.280316079 0.295125594 0.302051974 0.323606889 0.341953262 0.370329750 0.408021534 0.412835652 0.472966495 0.533425711 0.550516612 0.583481498 0.645894076 0.660520608 0.686180392 0.716989053 0.773811664 0.776411004 0.783283926 0.791161840 0.808474415 0.812001752 0.819638088 0.827162513 0.833329953 0.836528586 0.869148488 0.876123713 0.884977047 0.897265422 0.908933170 0.911290065 0.915031829 0.918171115 0.920312229 0.942411602 0.949079201 0.957983634 0.971743430 0.990255486 0.995883414 1.036567362 1.050415772 1.096781085 1.109732879 1.328402342</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="-3.10416749" y3="-1.27092965" z3="1.11809061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.06791021" y3="-0.89865181" z3="1.20543371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.49473513" y3="-0.95245101" z3="0.13662294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.06348077" y3="-2.37472417" z3="1.12402087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9744977" y3="-0.74710959" z3="2.25770393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.01221883" y3="-1.10699355" z3="2.12690585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02405135" y3="0.35695358" z3="2.20990641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4694885" y3="-1.17092636" z3="3.6358256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43313671" y3="-0.81093672" z3="3.77855675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.43120579" y3="-2.2731538" z3="3.69810753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.346089" y3="-0.64616959" z3="4.7811513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37860127" y3="-1.0188721" z3="4.64681511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37154051" y3="0.45665558" z3="4.76312597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84333938" y3="-1.13239955" z3="6.11120047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35319486" y3="-0.71334452" z3="8.12311987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71015351" y3="-1.61522182" z3="8.64951215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23959395" y3="0.07404655" z3="8.89002224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98382981" y3="-0.9965315" z3="7.49492067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64690752" y3="-0.0997058" z3="6.94298486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.09520777" y3="-1.80360775" z3="6.74654451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06608037" y3="-1.40367664" z3="8.52924491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.33136862" y3="-2.2486269" z3="9.12208358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21592857" y3="-0.57103544" z3="9.24451797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.41885822" y3="-1.80936867" z3="7.93632435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.27407057" y3="-2.67755326" z3="7.26560522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06994842" y3="-2.16335289" z3="8.75666918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13542773" y3="-0.6947533" z3="7.1756277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.13755901" y3="-1.01933351" z3="6.84536609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.57671042" y3="-0.38602866" z3="6.27466677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26491608" y3="0.19991781" z3="7.8119712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97769977" y3="-2.39783444" z3="6.35164044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45632035" y3="-2.43703232" z3="7.36527481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37902324" y3="-0.27090121" z3="7.10452039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.34815884" y3="0.78879403" z3="6.82299324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.82241335" y3="2.349924" z3="7.99488708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.65389637" y3="1.91693505" z3="6.99293217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69638308" y3="3.44173741" z3="7.90444351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.87474382" y3="2.15416225" z3="8.27120643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.85884489" y3="1.77460297" z3="9.03205696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.81930706" y3="1.94489118" z3="8.70260287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96788167" y3="2.3348246" z3="9.97763082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06416355" y3="0.29164117" z3="9.34567013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02752172" y3="0.16532366" z3="9.87982786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.28950506" y3="-0.07983533" z3="10.03653786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16756051" y3="-0.67707257" z3="8.18593897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05839177" y3="-1.92023477" z3="8.42939952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.8804497" y3="-0.36270339" z3="7.39514046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.1042,-1.2709,1.1181;-2.0679,-.8987,1.2054;-3.4947,-.9525,.1366;-3.0635,-2.3747,1.124;-3.9745,-.7471,2.2577;-5.0122,-1.107,2.1269;-4.0241,.357,2.2099;-3.4695,-1.1709,3.6358;-2.4331,-.8109,3.7786;-3.4312,-2.2732,3.6981;-4.3461,-.6462,4.7812;-5.3786,-1.0189,4.6468;-4.3715,.4567,4.7631;-3.8433,-1.1324,6.1112;-2.3532,-.7133,8.1231;-2.7102,-1.6152,8.6495;-2.2396,.074,8.89;-.9838,-.9965,7.4949;-.6469,-.0997,6.943;-1.0952,-1.8036,6.7465;.0661,-1.4037,8.5292;-.3314,-2.2486,9.1221;.2159,-.571,9.2445;1.4189,-1.8094,7.9363;1.2741,-2.6776,7.2656;2.0699,-2.1634,8.7567;2.1354,-.6948,7.1756;3.1376,-1.0193,6.8454;1.5767,-.386,6.2747;2.2649,.1999,7.812;-3.9777,-2.3978,6.3516;-4.4563,-2.437,7.3653;-3.379,-.2709,7.1045;-3.3482,.7888,6.823;-5.8224,2.3499,7.9949;-5.6539,1.9169,6.9929;-5.6964,3.4417,7.9044;-6.8747,2.1542,8.2712;-4.8588,1.7746,9.0321;-3.8193,1.9449,8.7026;-4.9679,2.3348,9.9776;-5.0642,.2916,9.3457;-6.0275,.1653,9.8798;-4.2895,-.0798,10.0365;-5.1676,-.6771,8.1859;-5.0584,-1.9202,8.4294;-5.8804,-.3627,7.3951;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264779143687</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002527520828 0.000419021663 0.031765546204 0.008427474106</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115082989 -0.000333585 0.000665355 0.001591418 0.002177030 0.002565899 0.002952836 0.003677091 0.005717646 0.006298043 0.007593926 0.007847348 0.008338961 0.009239334 0.010130848 0.010650709 0.012089258 0.012490851 0.013831107 0.015195623 0.017701428 0.020051918 0.022782197 0.023982843 0.025265068 0.028597196 0.029929655 0.033167448 0.035772299 0.038650842 0.042225109 0.043502816 0.047329744 0.047584157 0.049670826 0.051458407 0.054714462 0.054955177 0.057113502 0.059083063 0.060884466 0.062045958 0.063804774 0.064497869 0.067458110 0.069241778 0.073415160 0.074459077 0.075571830 0.077405575 0.079591613 0.082598062 0.086641029 0.090586109 0.090840891 0.093467915 0.096065212 0.101224078 0.107205766 0.110876380 0.113513632 0.115299305 0.116315565 0.121000096 0.121834874 0.123119357 0.126808398 0.129299431 0.135952492 0.138338877 0.140724129 0.142424942 0.155463654 0.159341440 0.165746108 0.168073247 0.181903944 0.183781948 0.193370994 0.196907443 0.201742187 0.206292763 0.212655836 0.222407351 0.229741175 0.233470117 0.242081107 0.259095997 0.265768037 0.280328862 0.295144375 0.302056828 0.323610290 0.341962481 0.370330128 0.408025769 0.412836175 0.472967318 0.533427745 0.550520186 0.583482538 0.646027257 0.660531389 0.686182376 0.716989432 0.773820862 0.776465358 0.783307515 0.791169091 0.808538163 0.812045861 0.819692136 0.827189989 0.833362740 0.836536157 0.869169521 0.876138998 0.884996108 0.897275845 0.908953215 0.911290097 0.915038966 0.918176476 0.920313431 0.942520713 0.949094978 0.957995131 0.971747610 0.990256930 0.995961990 1.036583217 1.050427756 1.096844839 1.110063224 1.328866241</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="-3.08426145" y3="-1.25845588" z3="1.12618387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.05243702" y3="-0.87428181" z3="1.21772835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.47408723" y3="-0.94530972" z3="0.1424809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.03171523" y3="-2.36182401" z3="1.13126516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.96591814" y3="-0.74633441" z3="2.2619497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9995051" y3="-1.11554587" z3="2.12387364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02553885" y3="0.35765009" z3="2.21594509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46491054" y3="-1.16893976" z3="3.64195617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43178486" y3="-0.80098291" z3="3.7916515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.41742883" y3="-2.27115528" z3="3.70208807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.35186258" y3="-0.65386989" z3="4.78407444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37990384" y3="-1.03603255" z3="4.64516907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38638511" y3="0.4491141" z3="4.76768823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84909127" y3="-1.13603565" z3="6.11563927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35421807" y3="-0.71327713" z3="8.12483998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71007501" y3="-1.6130879" z3="8.65511574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23761654" y3="0.07638832" z3="8.88918473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98742412" y3="-0.99892948" z3="7.49303521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.65386624" y3="-0.10491769" z3="6.93493486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.10078597" y3="-1.81017748" z3="6.74915443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06625255" y3="-1.39922055" z3="8.52523503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32995669" y3="-2.23888807" z3="9.1262494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22044877" y3="-0.5614576" z3="9.23360931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.41533913" y3="-1.81245641" z3="7.93041228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.26592662" y3="-2.6866952" z3="7.26907207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07026202" y3="-2.15780269" z3="8.75040109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.12986268" y3="-0.70549757" z3="7.1555251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.12947316" y3="-1.03529305" z3="6.82450589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.56663419" y3="-0.40569366" z3="6.25501322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26424155" y3="0.194974" z3="7.78266227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9853227" y3="-2.40000367" z3="6.35975355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46079704" y3="-2.43695622" z3="7.37397805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38214444" y3="-0.27227004" z3="7.10738047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.3504748" y3="0.78460769" z3="6.82100862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.82837693" y3="2.34772686" z3="7.99371396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.66307423" y3="1.91218104" z3="6.99307964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70452047" y3="3.44043608" z3="7.90187987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.87829916" y3="2.15215662" z3="8.27556262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86143083" y3="1.77702929" z3="9.02962265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.82204473" y3="1.94754532" z3="8.69799825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.96921452" y3="2.34040029" z3="9.97314167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06432698" y3="0.29617193" z3="9.34881046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02672853" y3="0.17045157" z3="9.88514883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.28793408" y3="-0.07144842" z3="10.03894217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1688578" y3="-0.67575267" z3="8.19191509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06174621" y3="-1.9168279" z3="8.43867716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.88185856" y3="-0.36207478" z3="7.39809473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 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 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0843,-1.2585,1.1262;-2.0524,-.8743,1.2177;-3.4741,-.9453,.1425;-3.0317,-2.3618,1.1313;-3.9659,-.7463,2.2619;-4.9995,-1.1155,2.1239;-4.0255,.3577,2.2159;-3.4649,-1.1689,3.642;-2.4318,-.801,3.7917;-3.4174,-2.2712,3.7021;-4.3519,-.6539,4.7841;-5.3799,-1.036,4.6452;-4.3864,.4491,4.7677;-3.8491,-1.136,6.1156;-2.3542,-.7133,8.1248;-2.7101,-1.6131,8.6551;-2.2376,.0764,8.8892;-.9874,-.9989,7.493;-.6539,-.1049,6.9349;-1.1008,-1.8102,6.7492;.0663,-1.3992,8.5252;-.33,-2.2389,9.1262;.2204,-.5615,9.2336;1.4153,-1.8125,7.9304;1.2659,-2.6867,7.2691;2.0703,-2.1578,8.7504;2.1299,-.7055,7.1555;3.1295,-1.0353,6.8245;1.5666,-.4057,6.255;2.2642,.195,7.7827;-3.9853,-2.4,6.3598;-4.4608,-2.437,7.374;-3.3821,-.2723,7.1074;-3.3505,.7846,6.821;-5.8284,2.3477,7.9937;-5.6631,1.9122,6.9931;-5.7045,3.4404,7.9019;-6.8783,2.1522,8.2756;-4.8614,1.777,9.0296;-3.822,1.9475,8.698;-4.9692,2.3404,9.9731;-5.0643,.2962,9.3488;-6.0267,.1705,9.8851;-4.2879,-.0714,10.0389;-5.1689,-.6758,8.1919;-5.0617,-1.9168,8.4387;-5.8819,-.3621,7.3981;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264785082237</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002271441685 0.000356706484 0.029792076855 0.008412359986</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115083775 -0.000218987 0.000669192 0.001620722 0.002177710 0.002564717 0.002952967 0.003678230 0.005718429 0.006328502 0.007591880 0.007848247 0.008339874 0.009239711 0.010136638 0.010658652 0.012102512 0.012493879 0.013831291 0.015216909 0.017703085 0.020051540 0.022793086 0.024000831 0.025275658 0.028600303 0.029935391 0.033192516 0.035773659 0.038650880 0.042262094 0.043507014 0.047330612 0.047584993 0.049681270 0.051459789 0.054723723 0.054967876 0.057118781 0.059086751 0.060887573 0.062051013 0.063822085 0.064501385 0.067464998 0.069244522 0.073417329 0.074461292 0.075572303 0.077406636 0.079594319 0.082600015 0.086642029 0.090590326 0.090844455 0.093483323 0.096095036 0.101228278 0.107219610 0.110884447 0.113515423 0.115323945 0.116319502 0.121000675 0.121835596 0.123123869 0.126829002 0.129305635 0.135953798 0.138339326 0.140740594 0.142426396 0.155472643 0.159341998 0.165748551 0.168078715 0.181905043 0.183791788 0.193392350 0.196910548 0.201742679 0.206297670 0.212658875 0.222428178 0.229790213 0.233470524 0.242081802 0.259111065 0.265775375 0.280336738 0.295181439 0.302059590 0.323619934 0.341982434 0.370330643 0.408028385 0.412837908 0.472972423 0.533433443 0.550524303 0.583484166 0.646126759 0.660549140 0.686185087 0.716989682 0.773824658 0.776501062 0.783315835 0.791173178 0.808567621 0.812087684 0.819721949 0.827205940 0.833389443 0.836542523 0.869178892 0.876148726 0.885018082 0.897277513 0.908981647 0.911291185 0.915042232 0.918181203 0.920315010 0.942584748 0.949102472 0.958001291 0.971775630 0.990267565 0.995991044 1.036602243 1.050441751 1.096906920 1.110277810 1.329266498</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="-3.06712389" y3="-1.24738612" z3="1.13396319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.03968821" y3="-0.85342587" z3="1.23211588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.45451565" y3="-0.93428486" z3="0.14973029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.00293284" y3="-2.35004168" z3="1.13743362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.95901779" y3="-0.74538339" z3="2.26663793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.98811983" y3="-1.12493028" z3="2.12418538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.02958786" y3="0.35773514" z3="2.22253272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45932352" y3="-1.16488767" z3="3.64803065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43070541" y3="-0.78724383" z3="3.80160574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.40194679" y3="-2.26651367" z3="3.70685015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.35528441" y3="-0.6595103" z3="4.78721862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37940675" y3="-1.05091905" z3="4.64436239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39989315" y3="0.44290302" z3="4.77106837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85225039" y3="-1.13861817" z3="6.11963533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35571248" y3="-0.70775337" z3="8.12485997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71188719" y3="-1.60376408" z3="8.66185613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23571496" y3="0.08662822" z3="8.88363372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99080964" y3="-1.00046629" z3="7.49118054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.65669411" y3="-0.11109833" z3="6.92558033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.10819081" y3="-1.81687284" z3="6.75380165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06579752" y3="-1.39547449" z3="8.52311251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.33001409" y3="-2.2289755" z3="9.13292326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22517048" y3="-0.55193867" z3="9.22357448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.411403" y3="-1.81706957" z3="7.92551648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.2575564" y3="-2.69780672" z3="7.27345037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06929117" y3="-2.15664994" z3="8.74613317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.12380174" y3="-0.71976203" z3="7.1361896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.12212787" y3="-1.0536518" z3="6.80408123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55790853" y3="-0.4284127" z3="6.23420806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26098084" y3="0.18744389" z3="7.7528702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9842066" y3="-2.40318508" z3="6.36609422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45766537" y3="-2.43891023" z3="7.38174454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3862876" y3="-0.27177879" z3="7.10785288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.35791012" y3="0.7860612" z3="6.82044752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.83504525" y3="2.34682965" z3="7.99206098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.66928169" y3="1.90937619" z3="6.99171862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.71349035" y3="3.43908172" z3="7.89628424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.88506289" y3="2.14887714" z3="8.27424315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86526484" y3="1.78045895" z3="9.02837428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.82747831" y3="1.95241689" z3="8.69397471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97254001" y3="2.34559349" z3="9.9712601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0644676" y3="0.29881735" z3="9.35119297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02526281" y3="0.17221231" z3="9.89012594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.28561597" y3="-0.0661666" z3="10.04082621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.16978169" y3="-0.67650091" z3="8.19710858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05701235" y3="-1.91781796" z3="8.44678311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.88632837" y3="-0.36789707" z3="7.40691782">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0671,-1.2474,1.134;-2.0397,-.8534,1.2321;-3.4545,-.9343,.1497;-3.0029,-2.35,1.1374;-3.959,-.7454,2.2666;-4.9881,-1.1249,2.1242;-4.0296,.3577,2.2225;-3.4593,-1.1649,3.648;-2.4307,-.7872,3.8016;-3.4019,-2.2665,3.7069;-4.3553,-.6595,4.7872;-5.3794,-1.0509,4.6444;-4.3999,.4429,4.7711;-3.8523,-1.1386,6.1196;-2.3557,-.7078,8.1249;-2.7119,-1.6038,8.6619;-2.2357,.0866,8.8836;-.9908,-1.0005,7.4912;-.6567,-.1111,6.9256;-1.1082,-1.8169,6.7538;.0658,-1.3955,8.5231;-.33,-2.229,9.1329;.2252,-.5519,9.2236;1.4114,-1.8171,7.9255;1.2576,-2.6978,7.2735;2.0693,-2.1566,8.7461;2.1238,-.7198,7.1362;3.1221,-1.0537,6.8041;1.5579,-.4284,6.2342;2.261,.1874,7.7529;-3.9842,-2.4032,6.3661;-4.4577,-2.4389,7.3817;-3.3863,-.2718,7.1079;-3.3579,.7861,6.8204;-5.835,2.3468,7.9921;-5.6693,1.9094,6.9917;-5.7135,3.4391,7.8963;-6.8851,2.1489,8.2742;-4.8653,1.7805,9.0284;-3.8275,1.9524,8.694;-4.9725,2.3456,9.9713;-5.0645,.2988,9.3512;-6.0253,.1722,9.8901;-4.2856,-.0662,10.0408;-5.1698,-.6765,8.1971;-5.057,-1.9178,8.4468;-5.8863,-.3679,7.4069;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264789755577</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002030900712 0.000288423647 0.031251697780 0.008420941336</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115084096 -0.000125039 0.000670283 0.001638405 0.002179755 0.002563941 0.002952868 0.003679585 0.005720862 0.006349765 0.007590638 0.007850237 0.008342000 0.009241175 0.010137552 0.010668194 0.012105394 0.012496193 0.013831860 0.015235205 0.017703736 0.020051217 0.022801518 0.024011568 0.025289538 0.028600277 0.029937357 0.033203200 0.035773548 0.038650894 0.042286016 0.043511316 0.047330672 0.047585217 0.049692118 0.051460026 0.054729525 0.054979434 0.057121364 0.059089412 0.060890590 0.062053675 0.063835020 0.064508031 0.067472026 0.069245912 0.073420229 0.074462847 0.075572285 0.077406651 0.079595391 0.082601572 0.086642834 0.090594371 0.090847675 0.093491005 0.096116568 0.101229059 0.107226289 0.110885938 0.113515999 0.115335101 0.116321004 0.121004060 0.121835815 0.123125502 0.126837627 0.129315130 0.135953596 0.138340242 0.140757969 0.142426836 0.155474817 0.159343144 0.165750739 0.168081312 0.181905923 0.183795047 0.193395982 0.196916120 0.201743251 0.206298613 0.212662485 0.222441997 0.229811023 0.233471753 0.242083381 0.259122960 0.265823476 0.280338116 0.295197248 0.302064761 0.323622650 0.341992122 0.370331567 0.408030263 0.412838456 0.472973410 0.533437738 0.550529885 0.583485023 0.646203819 0.660553886 0.686186658 0.716990120 0.773831864 0.776533228 0.783316328 0.791175558 0.808585375 0.812103315 0.819739376 0.827220993 0.833403081 0.836543373 0.869181035 0.876148665 0.885024211 0.897283322 0.909002537 0.911299898 0.915049152 0.918181515 0.920317028 0.942601757 0.949113006 0.958007352 0.971779291 0.990271509 0.996033976 1.036602991 1.050455807 1.096938402 1.110402246 1.329591318</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="-3.04733627" y3="-1.23482422" z3="1.1420943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.02483859" y3="-0.82943359" z3="1.2449393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.43448054" y3="-0.92639997" z3="0.15576724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.97168114" y3="-2.33687256" z3="1.14398749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.95008064" y3="-0.74480851" z3="2.27114113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.97484186" y3="-1.1335786" z3="2.12162911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03079644" y3="0.357912" z3="2.22901638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45428515" y3="-1.16288473" z3="3.65441206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42935539" y3="-0.77712535" z3="3.81463266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.38779818" y3="-2.2642955" z3="3.71133167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36047338" y3="-0.66691262" z3="4.79013452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38013418" y3="-1.06738118" z3="4.64233774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41442529" y3="0.43522817" z3="4.77544246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85782249" y3="-1.14244303" z3="6.12399508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35691524" y3="-0.70622902" z3="8.12551837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71165572" y3="-1.59975672" z3="8.66716508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23397154" y3="0.09103644" z3="8.88090867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99482824" y3="-1.00252874" z3="7.48836141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.66352518" y3="-0.11682654" z3="6.91585857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.11492506" y3="-1.82348699" z3="6.75631171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06542579" y3="-1.39079904" z3="8.51866725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32964832" y3="-2.21832286" z3="9.13711557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22946752" y3="-0.54196802" z3="9.21138367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40779343" y3="-1.82029841" z3="7.9197251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.24936237" y3="-2.70663992" z3="7.27689575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06887332" y3="-2.1523777" z3="8.74056048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11889457" y3="-0.73154849" z3="7.11681554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.11502607" y3="-1.07060411" z3="6.78423807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.54915495" y3="-0.44828766" z3="6.21484172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26062866" y3="0.18105929" z3="7.72434706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99112639" y3="-2.40554191" z3="6.37424916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46118791" y3="-2.43898677" z3="7.3905251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38992153" y3="-0.27295508" z3="7.10997919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.36187848" y3="0.78295164" z3="6.81850593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.84143275" y3="2.34463554" z3="7.99143651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.67793292" y3="1.90443411" z3="6.99239716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.72214586" y3="3.43692095" z3="7.89278476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.88995856" y3="2.14615561" z3="8.2777363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86820154" y3="1.78315532" z3="9.02658113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83101886" y3="1.95570335" z3="8.68945176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97406274" y3="2.35122333" z3="9.96752077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06422963" y3="0.30305686" z3="9.35453123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02319537" y3="0.17693606" z3="9.896667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.28290129" y3="-0.0582803" z3="10.04251953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17131001" y3="-0.67541974" z3="8.20342622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05920096" y3="-1.91502527" z3="8.45611674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.88858704" y3="-0.36822819" z3="7.41134819">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0473,-1.2348,1.1421;-2.0248,-.8294,1.2449;-3.4345,-.9264,.1558;-2.9717,-2.3369,1.144;-3.9501,-.7448,2.2711;-4.9748,-1.1336,2.1216;-4.0308,.3579,2.229;-3.4543,-1.1629,3.6544;-2.4294,-.7771,3.8146;-3.3878,-2.2643,3.7113;-4.3605,-.6669,4.7901;-5.3801,-1.0674,4.6423;-4.4144,.4352,4.7754;-3.8578,-1.1424,6.124;-2.3569,-.7062,8.1255;-2.7117,-1.5998,8.6672;-2.234,.091,8.8809;-.9948,-1.0025,7.4884;-.6635,-.1168,6.9159;-1.1149,-1.8235,6.7563;.0654,-1.3908,8.5187;-.3296,-2.2183,9.1371;.2295,-.542,9.2114;1.4078,-1.8203,7.9197;1.2494,-2.7066,7.2769;2.0689,-2.1524,8.7406;2.1189,-.7315,7.1168;3.115,-1.0706,6.7842;1.5492,-.4483,6.2148;2.2606,.1811,7.7243;-3.9911,-2.4055,6.3742;-4.4612,-2.439,7.3905;-3.3899,-.273,7.11;-3.3619,.783,6.8185;-5.8414,2.3446,7.9914;-5.6779,1.9044,6.9924;-5.7221,3.4369,7.8928;-6.89,2.1462,8.2777;-4.8682,1.7832,9.0266;-3.831,1.9557,8.6895;-4.9741,2.3512,9.9675;-5.0642,.3031,9.3545;-6.0232,.1769,9.8967;-4.2829,-.0583,10.0425;-5.1713,-.6754,8.2034;-5.0592,-1.915,8.4561;-5.8886,-.3682,7.4113;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264793009258</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001658114946 0.000230153562 0.028205125747 0.008421773086</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115084755 -0.000068724 0.000672317 0.001653594 0.002183228 0.002562640 0.002951850 0.003680622 0.005724696 0.006366017 0.007588508 0.007847683 0.008339063 0.009244892 0.010137740 0.010678071 0.012110899 0.012497814 0.013832024 0.015242739 0.017703305 0.020050804 0.022808369 0.024022638 0.025298423 0.028602737 0.029937449 0.033208974 0.035773279 0.038650846 0.042300918 0.043513757 0.047330718 0.047585274 0.049702090 0.051461090 0.054730772 0.054984413 0.057126204 0.059091319 0.060891982 0.062055805 0.063843722 0.064507346 0.067480041 0.069247338 0.073419427 0.074464030 0.075572553 0.077406576 0.079596278 0.082603385 0.086643963 0.090600309 0.090849675 0.093493256 0.096132457 0.101230302 0.107233591 0.110886768 0.113516393 0.115337958 0.116321349 0.121005634 0.121836092 0.123127384 0.126840743 0.129314510 0.135953250 0.138340757 0.140772557 0.142427028 0.155475441 0.159345368 0.165752684 0.168082238 0.181906463 0.183797110 0.193398613 0.196918911 0.201743649 0.206301229 0.212665410 0.222452468 0.229827887 0.233471566 0.242084269 0.259134729 0.265825288 0.280338713 0.295234404 0.302068145 0.323630073 0.342015512 0.370332123 0.408030888 0.412840651 0.472977184 0.533443560 0.550533960 0.583485624 0.646245916 0.660563139 0.686189801 0.716990400 0.773835359 0.776550410 0.783317404 0.791175991 0.808590304 0.812112966 0.819745701 0.827224987 0.833408762 0.836543931 0.869181200 0.876148717 0.885032857 0.897283899 0.909018856 0.911305745 0.915052652 0.918183188 0.920321468 0.942611348 0.949115617 0.958010944 0.971794614 0.990272548 0.996040178 1.036605191 1.050462752 1.096967567 1.110474360 1.329812735</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="-3.03042353" y3="-1.22308125" z3="1.15001369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.01235528" y3="-0.80821358" z3="1.25928785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.41471996" y3="-0.91475731" z3="0.16305416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.94347602" y3="-2.3241926" z3="1.15040786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.94322742" y3="-0.74365043" z3="2.27561294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.96331718" y3="-1.14228513" z3="2.12123917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03457559" y3="0.35816746" z3="2.23533433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44914327" y3="-1.15949062" z3="3.66012624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4286104" y3="-0.76469962" z3="3.82470956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.37294281" y3="-2.26024705" z3="3.71546067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36397036" y3="-0.67363891" z3="4.79289877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37934391" y3="-1.08356864" z3="4.6417384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42790285" y3="0.42795467" z3="4.77826922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86075776" y3="-1.14512117" z3="6.12780653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35815676" y3="-0.70066266" z3="8.12594339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71323923" y3="-1.59013718" z3="8.67448785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23198643" y3="0.10141804" z3="8.87566717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99804576" y3="-1.00381723" z3="7.48688853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.66669359" y3="-0.12280905" z3="6.9067226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.12193707" y3="-1.83013298" z3="6.76172058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06534293" y3="-1.38630694" z3="8.51638506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32923181" y3="-2.20719506" z3="9.14392147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23497937" y3="-0.53160675" z3="9.20088933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40335232" y3="-1.82530269" z3="7.91460236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.23945043" y3="-2.71732748" z3="7.28053259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06744811" y3="-2.15217323" z3="8.73504544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11320872" y3="-0.74607513" z3="7.09818501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.1069636" y3="-1.09077918" z3="6.76361117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.54012391" y3="-0.46967455" z3="6.19634724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26002621" y3="0.17198754" z3="7.69642142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98982715" y3="-2.4086364" z3="6.38081585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45759437" y3="-2.4407861" z3="7.39835895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39375182" y3="-0.27230179" z3="7.11051005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.36866123" y3="0.78370962" z3="6.81699329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.8491843" y3="2.34327398" z3="7.98980872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.68637029" y3="1.90156286" z3="6.99099946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73315277" y3="3.43595345" z3="7.88851846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.89654427" y3="2.14224791" z3="8.27842011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87211753" y3="1.78646984" z3="9.0243958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8364905" y3="1.96074222" z3="8.68427905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9771882" y3="2.35648683" z3="9.96454565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06387434" y3="0.3060948" z3="9.35663787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02143344" y3="0.178664" z3="9.90131727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2799338" y3="-0.05177055" z3="10.04413368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17155269" y3="-0.67599992" z3="8.208495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05441059" y3="-1.91536928" z3="8.46446735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89223535" y3="-0.3735854" z3="7.41932466">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0304,-1.2231,1.15;-2.0124,-.8082,1.2593;-3.4147,-.9148,.1631;-2.9435,-2.3242,1.1504;-3.9432,-.7437,2.2756;-4.9633,-1.1423,2.1212;-4.0346,.3582,2.2353;-3.4491,-1.1595,3.6601;-2.4286,-.7647,3.8247;-3.3729,-2.2602,3.7155;-4.364,-.6736,4.7929;-5.3793,-1.0836,4.6417;-4.4279,.428,4.7783;-3.8608,-1.1451,6.1278;-2.3582,-.7007,8.1259;-2.7132,-1.5901,8.6745;-2.232,.1014,8.8757;-.998,-1.0038,7.4869;-.6667,-.1228,6.9067;-1.1219,-1.8301,6.7617;.0653,-1.3863,8.5164;-.3292,-2.2072,9.1439;.235,-.5316,9.2009;1.4034,-1.8253,7.9146;1.2395,-2.7173,7.2805;2.0674,-2.1522,8.735;2.1132,-.7461,7.0982;3.107,-1.0908,6.7636;1.5401,-.4697,6.1963;2.26,.172,7.6964;-3.9898,-2.4086,6.3808;-4.4576,-2.4408,7.3984;-3.3938,-.2723,7.1105;-3.3687,.7837,6.817;-5.8492,2.3433,7.9898;-5.6864,1.9016,6.991;-5.7332,3.436,7.8885;-6.8965,2.1422,8.2784;-4.8721,1.7865,9.0244;-3.8365,1.9607,8.6843;-4.9772,2.3565,9.9645;-5.0639,.3061,9.3566;-6.0214,.1787,9.9013;-4.2799,-.0518,10.0441;-5.1716,-.676,8.2085;-5.0544,-1.9154,8.4645;-5.8922,-.3736,7.4193;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264794670197</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001444202118 0.000210103509 0.031072957871 0.008394604719</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115085106 -0.000052106 0.000679824 0.001672685 0.002188830 0.002561514 0.002952142 0.003681910 0.005728378 0.006377006 0.007586373 0.007846251 0.008337079 0.009249401 0.010137422 0.010691870 0.012109833 0.012497982 0.013832029 0.015250696 0.017703845 0.020050372 0.022814147 0.024029639 0.025306122 0.028602999 0.029937165 0.033211690 0.035773940 0.038650965 0.042309817 0.043515380 0.047330757 0.047585414 0.049711969 0.051462205 0.054731916 0.054990159 0.057127493 0.059092729 0.060893570 0.062057028 0.063850935 0.064507724 0.067487619 0.069248538 0.073419247 0.074465156 0.075572490 0.077405994 0.079596591 0.082605022 0.086644779 0.090603247 0.090850126 0.093494743 0.096140270 0.101230739 0.107236104 0.110886592 0.113516521 0.115338022 0.116321635 0.121008501 0.121837850 0.123128733 0.126841349 0.129315250 0.135952524 0.138341494 0.140787016 0.142427006 0.155475944 0.159350941 0.165754544 0.168082518 0.181906648 0.183797163 0.193399471 0.196922564 0.201744091 0.206301826 0.212669271 0.222456510 0.229831587 0.233476044 0.242085987 0.259143660 0.265856149 0.280339703 0.295248100 0.302073401 0.323631951 0.342025520 0.370333629 0.408031489 0.412841085 0.472977513 0.533446352 0.550538566 0.583486432 0.646272491 0.660564686 0.686191229 0.716991312 0.773840684 0.776563636 0.783324059 0.791176705 0.808593218 0.812112909 0.819748623 0.827228584 0.833409563 0.836547004 0.869184067 0.876152370 0.885033730 0.897285248 0.909028973 0.911319186 0.915056173 0.918183802 0.920325021 0.942611951 0.949117574 0.958017259 0.971801442 0.990294538 0.996051973 1.036609278 1.050465914 1.096981963 1.110512748 1.329957142</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="-3.0102304" y3="-1.21073268" z3="1.15887951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.9970876" y3="-0.78540079" z3="1.27401074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.39313057" y3="-0.90604575" z3="0.16977414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.91240306" y3="-2.31097207" z3="1.15746282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.93411295" y3="-0.74290579" z3="2.28051952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.94971996" y3="-1.15055099" z3="2.11886497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03544707" y3="0.35812707" z3="2.24239428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44443742" y3="-1.15717035" z3="3.66719804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42796089" y3="-0.75412233" z3="3.83856279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.35925766" y3="-2.25744937" z3="3.72069093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36980171" y3="-0.68076672" z3="4.79625954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38066583" y3="-1.09950437" z3="4.63950413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44322227" y3="0.42022935" z3="4.78315792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86728061" y3="-1.14950564" z3="6.13253093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35973523" y3="-0.70000572" z3="8.12611444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7130831" y3="-1.5873282" z3="8.67883179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23065872" y3="0.10453921" z3="8.87261506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0024085" y3="-1.00650635" z3="7.48363846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67406868" y3="-0.12925549" z3="6.89669838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.12893915" y3="-1.83705041" z3="6.76359899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06489648" y3="-1.38224382" z3="8.51140504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32818554" y3="-2.1972947" z3="9.14722675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23870624" y3="-0.5225884" z3="9.18790108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40022901" y3="-1.82765395" z3="7.908243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.23262707" y3="-2.72482045" z3="7.28330366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06741093" y3="-2.14762587" z3="8.72925115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.10779001" y3="-0.75676164" z3="7.0792687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.09978064" y3="-1.10518366" z3="6.74410778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53123163" y3="-0.48804644" z3="6.17684617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25772301" y3="0.1663947" z3="7.66817631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99796035" y3="-2.41170415" z3="6.38912812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46237808" y3="-2.44117888" z3="7.40754953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39791945" y3="-0.2742868" z3="7.11261349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37301368" y3="0.78027573" z3="6.81542961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85401863" y3="2.34130275" z3="7.98856386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.69258809" y3="1.89638634" z3="6.99108731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73915543" y3="3.4330192" z3="7.88306246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90111601" y3="2.1401037" z3="8.27963805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87430582" y3="1.7892903" z3="9.02277109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83936534" y3="1.96352215" z3="8.67978722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97795369" y3="2.36230671" z3="9.96097557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06366613" y3="0.3103988" z3="9.36000981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01900022" y3="0.1843903" z3="9.90827627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27731816" y3="-0.04445168" z3="10.04568057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17373367" y3="-0.67492021" z3="8.21507971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05730258" y3="-1.91290538" z3="8.47393121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89524678" y3="-0.37400998" z3="7.42473094">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0102,-1.2107,1.1589;-1.9971,-.7854,1.274;-3.3931,-.906,.1698;-2.9124,-2.311,1.1575;-3.9341,-.7429,2.2805;-4.9497,-1.1506,2.1189;-4.0354,.3581,2.2424;-3.4444,-1.1572,3.6672;-2.428,-.7541,3.8386;-3.3593,-2.2574,3.7207;-4.3698,-.6808,4.7963;-5.3807,-1.0995,4.6395;-4.4432,.4202,4.7832;-3.8673,-1.1495,6.1325;-2.3597,-.7,8.1261;-2.7131,-1.5873,8.6788;-2.2307,.1045,8.8726;-1.0024,-1.0065,7.4836;-.6741,-.1293,6.8967;-1.1289,-1.8371,6.7636;.0649,-1.3822,8.5114;-.3282,-2.1973,9.1472;.2387,-.5226,9.1879;1.4002,-1.8277,7.9082;1.2326,-2.7248,7.2833;2.0674,-2.1476,8.7293;2.1078,-.7568,7.0793;3.0998,-1.1052,6.7441;1.5312,-.488,6.1768;2.2577,.1664,7.6682;-3.998,-2.4117,6.3891;-4.4624,-2.4412,7.4075;-3.3979,-.2743,7.1126;-3.373,.7803,6.8154;-5.854,2.3413,7.9886;-5.6926,1.8964,6.9911;-5.7392,3.433,7.8831;-6.9011,2.1401,8.2796;-4.8743,1.7893,9.0228;-3.8394,1.9635,8.6798;-4.978,2.3623,9.961;-5.0637,.3104,9.36;-6.019,.1844,9.9083;-4.2773,-.0445,10.0457;-5.1737,-.6749,8.2151;-5.0573,-1.9129,8.4739;-5.8952,-.374,7.4247;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264794785298</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001168618126 0.000199681748 0.025796436372 0.008428928601</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115085935 -0.000085319 0.000702143 0.001707324 0.002198418 0.002560535 0.002957624 0.003681787 0.005731091 0.006382492 0.007583988 0.007849829 0.008335545 0.009257189 0.010137153 0.010702575 0.012110251 0.012498297 0.013832772 0.015255217 0.017704312 0.020050023 0.022819898 0.024038371 0.025314550 0.028604527 0.029937099 0.033212876 0.035777009 0.038651097 0.042313091 0.043516623 0.047330793 0.047585926 0.049724271 0.051464400 0.054732511 0.054995414 0.057130826 0.059094637 0.060895440 0.062058591 0.063860690 0.064505682 0.067498889 0.069250163 0.073418356 0.074467915 0.075572913 0.077405691 0.079596914 0.082607636 0.086646309 0.090607231 0.090850345 0.093495870 0.096147058 0.101231490 0.107239381 0.110887355 0.113516689 0.115338975 0.116323463 0.121008407 0.121840514 0.123129810 0.126841766 0.129312518 0.135952514 0.138342411 0.140802347 0.142427933 0.155478374 0.159359975 0.165756382 0.168082766 0.181907342 0.183797090 0.193401113 0.196923545 0.201744727 0.206303174 0.212673611 0.222458969 0.229836229 0.233477402 0.242086965 0.259152767 0.265861105 0.280339971 0.295283375 0.302074809 0.323635669 0.342054122 0.370334578 0.408032405 0.412841923 0.472978149 0.533451685 0.550543695 0.583487398 0.646284261 0.660569951 0.686193088 0.716992365 0.773844155 0.776569428 0.783343381 0.791181914 0.808593632 0.812113642 0.819749575 0.827229653 0.833409626 0.836554247 0.869205240 0.876155322 0.885034634 0.897286811 0.909035883 0.911335165 0.915058042 0.918190916 0.920329854 0.942612617 0.949121787 0.958025592 0.971804499 0.990315070 0.996052350 1.036610066 1.050468499 1.097010238 1.110544792 1.330060046</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="-2.99485001" y3="-1.19860115" z3="1.16619069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.98637097" y3="-0.76437221" z3="1.28680164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.37578431" y3="-0.89393356" z3="0.17677148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.88660662" y3="-2.29788691" z3="1.16288373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.92741193" y3="-0.74203614" z3="2.2846686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9381414" y3="-1.15894554" z3="2.11856172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03893046" y3="0.35819687" z3="2.24821263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43907942" y3="-1.15479063" z3="3.67203635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42694586" y3="-0.7435394" z3="3.84737567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.34456675" y3="-2.25440072" z3="3.72403055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37188716" y3="-0.68836749" z3="4.79820377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37818773" y3="-1.11645063" z3="4.63913483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45508182" y3="0.41207985" z3="4.7845622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86877373" y3="-1.1518561" z3="6.13569753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36043666" y3="-0.69263947" z3="8.12635692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7139805" y3="-1.57558659" z3="8.68648077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22852539" y3="0.11721851" z3="8.86687565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00498569" y3="-1.00588601" z3="7.48215319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67636377" y3="-0.13323453" z3="6.88793734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.13524416" y3="-1.84171937" z3="6.76913402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06490745" y3="-1.37655607" z3="8.50920368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32898154" y3="-2.18440013" z3="9.15418792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24507976" y3="-0.5110546" z3="9.1776391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39511536" y3="-1.83381546" z3="7.90366382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.2206085" y3="-2.73602499" z3="7.28666916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.0648483" y3="-2.14965466" z3="8.7234916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.10374797" y3="-0.77303202" z3="7.06174305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.09224212" y3="-1.1299823" z3="6.72393586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52341213" y3="-0.50899106" z3="6.1612992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26209992" y3="0.1543143" z3="7.642999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99498551" y3="-2.41409534" z3="6.39559185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45696841" y3="-2.44268199" z3="7.41495356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40121568" y3="-0.27267308" z3="7.11256101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37988211" y3="0.78163421" z3="6.81290913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.86407203" y3="2.33955221" z3="7.98775043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70420259" y3="1.89355699" z3="6.99061898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75427122" y3="3.43282542" z3="7.88092361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90845226" y3="2.13499898" z3="8.28303013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87933435" y3="1.79267128" z3="9.02035184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84607132" y3="1.96954073" z3="8.67430811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98221573" y3="2.36762971" z3="9.95774703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06310951" y3="0.31330168" z3="9.3620062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.0173365" y3="0.18467986" z3="9.9125712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27394956" y3="-0.03736839" z3="10.04730671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17312641" y3="-0.67558907" z3="8.21980891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05106335" y3="-1.91301426" z3="8.48215929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89815316" y3="-0.37968346" z3="7.43185218">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9949,-1.1986,1.1662;-1.9864,-.7644,1.2868;-3.3758,-.8939,.1768;-2.8866,-2.2979,1.1629;-3.9274,-.742,2.2847;-4.9381,-1.1589,2.1186;-4.0389,.3582,2.2482;-3.4391,-1.1548,3.672;-2.4269,-.7435,3.8474;-3.3446,-2.2544,3.724;-4.3719,-.6884,4.7982;-5.3782,-1.1165,4.6391;-4.4551,.4121,4.7846;-3.8688,-1.1519,6.1357;-2.3604,-.6926,8.1264;-2.714,-1.5756,8.6865;-2.2285,.1172,8.8669;-1.005,-1.0059,7.4822;-.6764,-.1332,6.8879;-1.1352,-1.8417,6.7691;.0649,-1.3766,8.5092;-.329,-2.1844,9.1542;.2451,-.5111,9.1776;1.3951,-1.8338,7.9037;1.2206,-2.736,7.2867;2.0648,-2.1497,8.7235;2.1037,-.773,7.0617;3.0922,-1.13,6.7239;1.5234,-.509,6.1613;2.2621,.1543,7.643;-3.995,-2.4141,6.3956;-4.457,-2.4427,7.415;-3.4012,-.2727,7.1126;-3.3799,.7816,6.8129;-5.8641,2.3396,7.9878;-5.7042,1.8936,6.9906;-5.7543,3.4328,7.8809;-6.9085,2.135,8.283;-4.8793,1.7927,9.0204;-3.8461,1.9695,8.6743;-4.9822,2.3676,9.9577;-5.0631,.3133,9.362;-6.0173,.1847,9.9126;-4.2739,-.0374,10.0473;-5.1731,-.6756,8.2198;-5.0511,-1.913,8.4822;-5.8982,-.3797,7.4319;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264792954674</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001451139582 0.000277163488 0.031179971480 0.008424676607</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115086417 -0.000172034 0.000750114 0.001777670 0.002215258 0.002562093 0.002972245 0.003681480 0.005733122 0.006383155 0.007582168 0.007861556 0.008338457 0.009263932 0.010136946 0.010724142 0.012106966 0.012498103 0.013834512 0.015262556 0.017707524 0.020049468 0.022825623 0.024045193 0.025318604 0.028603823 0.029937145 0.033216485 0.035782312 0.038651614 0.042314160 0.043517351 0.047330833 0.047586370 0.049736338 0.051469818 0.054733273 0.055006538 0.057130534 0.059096650 0.060897753 0.062060707 0.063874877 0.064504067 0.067510436 0.069251889 0.073417560 0.074470637 0.075572618 0.077405427 0.079597188 0.082610116 0.086647729 0.090607697 0.090850120 0.093498793 0.096148020 0.101233175 0.107240251 0.110893058 0.113517429 0.115342470 0.116327239 0.121008762 0.121849505 0.123131120 0.126841607 0.129311093 0.135952746 0.138343466 0.140820250 0.142432885 0.155484658 0.159379731 0.165758329 0.168083142 0.181910088 0.183797130 0.193407446 0.196924256 0.201746135 0.206303599 0.212681692 0.222458213 0.229836483 0.233487494 0.242089058 0.259164765 0.265911167 0.280342071 0.295295719 0.302078484 0.323636578 0.342067464 0.370336300 0.408034104 0.412843088 0.472980593 0.533455765 0.550550601 0.583488703 0.646290796 0.660570403 0.686195419 0.716995825 0.773851375 0.776572226 0.783378407 0.791190074 0.808593489 0.812127285 0.819749768 0.827231691 0.833411030 0.836573286 0.869243019 0.876162718 0.885046049 0.897288887 0.909042957 0.911368121 0.915058418 0.918202516 0.920334824 0.942623018 0.949128242 0.958041096 0.971836723 0.990434258 0.996053710 1.036611812 1.050478951 1.097035402 1.110566277 1.330122176</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="-2.97382516" y3="-1.18718321" z3="1.17586968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.96984116" y3="-0.74378337" z3="1.30394567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.35147916" y3="-0.88475422" z3="0.18407603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.85542665" y3="-2.28525316" z3="1.17082172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.91811956" y3="-0.7410912" z3="2.28976814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.924458" y3="-1.16659919" z3="2.11584288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0392675" y3="0.35785792" z3="2.25545174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43494686" y3="-1.1521184" z3="3.67982394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42703848" y3="-0.73257163" z3="3.86243436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.33168185" y3="-2.25096788" z3="3.72990424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37888137" y3="-0.69528159" z3="4.80206805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38069569" y3="-1.13204802" z3="4.63673536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47157215" y3="0.4042147" z3="4.7901359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87642983" y3="-1.15674522" z3="6.14089739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36235336" y3="-0.69396884" z3="8.12644325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71428574" y3="-1.57523984" z3="8.6896691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22725406" y3="0.11738924" z3="8.8642232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00967418" y3="-1.01018061" z3="7.47896374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.68432473" y3="-0.14088935" z3="6.87868166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.14226536" y3="-1.84938428" z3="6.77022583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06463107" y3="-1.37428362" z3="8.50363433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3260142" y3="-2.17725274" z3="9.15565286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24795776" y3="-0.50487368" z3="9.16453441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.3927175" y3="-1.83486293" z3="7.89624662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.21597088" y3="-2.74157562" z3="7.28831081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06590849" y3="-2.14396052" z3="8.71685848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09648188" y3="-0.78116036" z3="7.0432502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.08383893" y3="-1.13867461" z3="6.70484208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51304716" y3="-0.52528803" z3="6.14100052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25486876" y3="0.15119297" z3="7.61448637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00394147" y3="-2.41811236" z3="6.40407727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46290387" y3="-2.44324387" z3="7.42462803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40573082" y3="-0.27557304" z3="7.11500638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.3837507" y3="0.77732858" z3="6.81168134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.86685018" y3="2.33856763" z3="7.98628309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70810918" y3="1.88909434" z3="6.99013169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75606735" y3="3.42957446" z3="7.87404294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.91239967" y3="2.13499311" z3="8.28266671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88040557" y3="1.7954848" z3="9.01881521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84787016" y3="1.97102514" z3="8.66949903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98121167" y3="2.37329376" z3="9.9543828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0633991" y3="0.31807809" z3="9.36522815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01537493" y3="0.19249265" z3="9.91911359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27250289" y3="-0.03021768" z3="10.04888364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17591215" y3="-0.67413913" z3="8.22656386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05508444" y3="-1.91042232" z3="8.49161918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90155727" y3="-0.3795496" z3="7.43793036">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9738,-1.1872,1.1759;-1.9698,-.7438,1.3039;-3.3515,-.8848,.1841;-2.8554,-2.2853,1.1708;-3.9181,-.7411,2.2898;-4.9245,-1.1666,2.1158;-4.0393,.3579,2.2555;-3.4349,-1.1521,3.6798;-2.427,-.7326,3.8624;-3.3317,-2.251,3.7299;-4.3789,-.6953,4.8021;-5.3807,-1.132,4.6367;-4.4716,.4042,4.7901;-3.8764,-1.1567,6.1409;-2.3624,-.694,8.1264;-2.7143,-1.5752,8.6897;-2.2273,.1174,8.8642;-1.0097,-1.0102,7.479;-.6843,-.1409,6.8787;-1.1423,-1.8494,6.7702;.0646,-1.3743,8.5036;-.326,-2.1773,9.1557;.248,-.5049,9.1645;1.3927,-1.8349,7.8962;1.216,-2.7416,7.2883;2.0659,-2.144,8.7169;2.0965,-.7812,7.0433;3.0838,-1.1387,6.7048;1.513,-.5253,6.141;2.2549,.1512,7.6145;-4.0039,-2.4181,6.4041;-4.4629,-2.4432,7.4246;-3.4057,-.2756,7.115;-3.3838,.7773,6.8117;-5.8669,2.3386,7.9863;-5.7081,1.8891,6.9901;-5.7561,3.4296,7.874;-6.9124,2.135,8.2827;-4.8804,1.7955,9.0188;-3.8479,1.971,8.6695;-4.9812,2.3733,9.9544;-5.0634,.3181,9.3652;-6.0154,.1925,9.9191;-4.2725,-.0302,10.0489;-5.1759,-.6741,8.2266;-5.0551,-1.9104,8.4916;-5.9016,-.3795,7.4379;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264790446783</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001450000894 0.000313932360 0.026074043098 0.008430243723</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115087508 -0.000240287 0.000772827 0.001867609 0.002240921 0.002569758 0.002994219 0.003683812 0.005733500 0.006384212 0.007581605 0.007892381 0.008352582 0.009270708 0.010136647 0.010736372 0.012105351 0.012497832 0.013839381 0.015268255 0.017710884 0.020049591 0.022832939 0.024054068 0.025321093 0.028604909 0.029937287 0.033220851 0.035790178 0.038651730 0.042314068 0.043517934 0.047330992 0.047587329 0.049749232 0.051475775 0.054733850 0.055024015 0.057131212 0.059100155 0.060902528 0.062064591 0.063898329 0.064501611 0.067527593 0.069255843 0.073417377 0.074476219 0.075573271 0.077406162 0.079597278 0.082613409 0.086650136 0.090608254 0.090849931 0.093509910 0.096150450 0.101236148 0.107241305 0.110903461 0.113518436 0.115350179 0.116335523 0.121016169 0.121863086 0.123132442 0.126841994 0.129313766 0.135954867 0.138346189 0.140839354 0.142446266 0.155499260 0.159405744 0.165760320 0.168084237 0.181917682 0.183797990 0.193415093 0.196923644 0.201748595 0.206305254 0.212695100 0.222458530 0.229838692 0.233494528 0.242090550 0.259193148 0.265943918 0.280342818 0.295333373 0.302089925 0.323638300 0.342103831 0.370336686 0.408041434 0.412846451 0.472983569 0.533463139 0.550559721 0.583496144 0.646291584 0.660573085 0.686197092 0.716999721 0.773855609 0.776572804 0.783437175 0.791210342 0.808595257 0.812154170 0.819750026 0.827232591 0.833414443 0.836602466 0.869329698 0.876165426 0.885068848 0.897303972 0.909050955 0.911412240 0.915060687 0.918236718 0.920340592 0.942641696 0.949162264 0.958067327 0.971864747 0.990597008 0.996056732 1.036616159 1.050530379 1.097092819 1.110585635 1.330153269</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="-2.95875101" y3="-1.17340067" z3="1.18424998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.95983213" y3="-0.72102026" z3="1.31719718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.33509341" y3="-0.8717059" z3="0.19214736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.83022736" y3="-2.27057272" z3="1.17680883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.911234" y3="-0.73979088" z3="2.29498931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.91237184" y3="-1.17431894" z3="2.11626607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04249651" y3="0.35855596" z3="2.26266323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42979532" y3="-1.15006261" z3="3.68548844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42639699" y3="-0.72266536" z3="3.8724886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.31720562" y3="-2.24829693" z3="3.73401003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38117927" y3="-0.70342339" z3="4.8044715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37798236" y3="-1.14938813" z3="4.63635643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.48382056" y3="0.39558339" z3="4.79221808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87888782" y3="-1.1599301" z3="6.14457625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36328496" y3="-0.68743838" z3="8.1267901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71439098" y3="-1.56485152" z3="8.69714809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22568002" y3="0.12908226" z3="8.85908266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01244629" y3="-1.0086908" z3="7.47685681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.68770153" y3="-0.14343571" z3="6.87003401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.14811513" y3="-1.85289623" z3="6.77474572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06439715" y3="-1.36766791" z3="8.50074057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32759909" y3="-2.16349667" z3="9.16174698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25388821" y3="-0.49243574" z3="9.15371694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38752288" y3="-1.84047191" z3="7.89122619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.20363883" y3="-2.75193655" z3="7.29080272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06322701" y3="-2.14555729" z3="8.7099774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09340624" y3="-0.7968404" z3="7.02554969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.07679446" y3="-1.16474865" z3="6.68389911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5053255" y3="-0.54397118" z3="6.1272998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26284927" y3="0.13866854" z3="7.5905756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00427758" y3="-2.42062244" z3="6.41135694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45975594" y3="-2.44509429" z3="7.43273774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40937525" y3="-0.27499888" z3="7.11540668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.39066603" y3="0.77767032" z3="6.8095844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.87470117" y3="2.33520065" z3="7.98242983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.71691028" y3="1.88318461" z3="6.98789913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.76874756" y3="3.42826598" z3="7.86851031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.91728982" y3="2.12945942" z3="8.2826974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88476574" y3="1.7983935" z3="9.01548299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85298237" y3="1.9759132" z3="8.66493467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98614197" y3="2.3794699" z3="9.94924515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06318505" y3="0.32092982" z3="9.36766824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01458852" y3="0.19329735" z3="9.92328254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.26999787" y3="-0.02325384" z3="10.05169737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17590057" y3="-0.67523305" z3="8.23208692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04996248" y3="-1.91058487" z3="8.5011234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90479318" y3="-0.3855354" z3="7.44508448">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9588,-1.1734,1.1842;-1.9598,-.721,1.3172;-3.3351,-.8717,.1921;-2.8302,-2.2706,1.1768;-3.9112,-.7398,2.295;-4.9124,-1.1743,2.1163;-4.0425,.3586,2.2627;-3.4298,-1.1501,3.6855;-2.4264,-.7227,3.8725;-3.3172,-2.2483,3.734;-4.3812,-.7034,4.8045;-5.378,-1.1494,4.6364;-4.4838,.3956,4.7922;-3.8789,-1.1599,6.1446;-2.3633,-.6874,8.1268;-2.7144,-1.5649,8.6971;-2.2257,.1291,8.8591;-1.0124,-1.0087,7.4769;-.6877,-.1434,6.87;-1.1481,-1.8529,6.7747;.0644,-1.3677,8.5007;-.3276,-2.1635,9.1617;.2539,-.4924,9.1537;1.3875,-1.8405,7.8912;1.2036,-2.7519,7.2908;2.0632,-2.1456,8.71;2.0934,-.7968,7.0255;3.0768,-1.1647,6.6839;1.5053,-.544,6.1273;2.2628,.1387,7.5906;-4.0043,-2.4206,6.4114;-4.4598,-2.4451,7.4327;-3.4094,-.275,7.1154;-3.3907,.7777,6.8096;-5.8747,2.3352,7.9824;-5.7169,1.8832,6.9879;-5.7687,3.4283,7.8685;-6.9173,2.1295,8.2827;-4.8848,1.7984,9.0155;-3.853,1.9759,8.6649;-4.9861,2.3795,9.9492;-5.0632,.3209,9.3677;-6.0146,.1933,9.9233;-4.27,-.0233,10.0517;-5.1759,-.6752,8.2321;-5.05,-1.9106,8.5011;-5.9048,-.3855,7.4451;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264788247909</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001818697486 0.000335168725 0.030331774902 0.008400915154</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115088063 -0.000234476 0.000772982 0.001931889 0.002263611 0.002586043 0.003012585 0.003695536 0.005734250 0.006392055 0.007584113 0.007930298 0.008378060 0.009272281 0.010136631 0.010755504 0.012107222 0.012497712 0.013845830 0.015274389 0.017715411 0.020048766 0.022839949 0.024058579 0.025317580 0.028604594 0.029937243 0.033232952 0.035797532 0.038651928 0.042315246 0.043518336 0.047331423 0.047587355 0.049755384 0.051482858 0.054734325 0.055044978 0.057129955 0.059103167 0.060906740 0.062066394 0.063917521 0.064499133 0.067536761 0.069257316 0.073416445 0.074478919 0.075573119 0.077405288 0.079597710 0.082614139 0.086652039 0.090608359 0.090849050 0.093519291 0.096151483 0.101244321 0.107242941 0.110924128 0.113520072 0.115358003 0.116340268 0.121024388 0.121877945 0.123133581 0.126841760 0.129312972 0.135955002 0.138347790 0.140851436 0.142469360 0.155519007 0.159435331 0.165762203 0.168085092 0.181925676 0.183798345 0.193423125 0.196924549 0.201752348 0.206307355 0.212707497 0.222457738 0.229838878 0.233509930 0.242093100 0.259218305 0.266028156 0.280346300 0.295342510 0.302095456 0.323647032 0.342110511 0.370337672 0.408045981 0.412854071 0.472993843 0.533467032 0.550569461 0.583503802 0.646291567 0.660574453 0.686203884 0.717005106 0.773866702 0.776574161 0.783505508 0.791226099 0.808597737 0.812187293 0.819750082 0.827233147 0.833415746 0.836627731 0.869399144 0.876165983 0.885104374 0.897322111 0.909067703 0.911472513 0.915076062 0.918275211 0.920346796 0.942687285 0.949184952 0.958100123 0.971963898 0.990846938 0.996058259 1.036616538 1.050569768 1.097127248 1.110595825 1.330167027</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="-2.93798047" y3="-1.16298931" z3="1.19353413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.94363645" y3="-0.70255691" z3="1.33461272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31040412" y3="-0.86175349" z3="0.19941822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.79989558" y3="-2.25864138" z3="1.18450197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90167126" y3="-0.73932765" z3="2.29930276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.89806406" y3="-1.18231923" z3="2.11332709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04257514" y3="0.35724747" z3="2.26837874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42509404" y3="-1.14765804" z3="3.69231724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42635024" y3="-0.71193447" z3="3.8860751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.30356188" y3="-2.24475646" z3="3.73912174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38673625" y3="-0.71114168" z3="4.80738521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37874499" y3="-1.16633842" z3="4.63432331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.49912664" y3="0.38650052" z3="4.79588086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88455349" y3="-1.16394724" z3="6.14900555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36465932" y3="-0.68622605" z3="8.12636662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71501373" y3="-1.56104586" z3="8.70066829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22373274" y3="0.13241238" z3="8.85488815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01646375" y3="-1.01208821" z3="7.47403591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.69375609" y3="-0.1504782" z3="6.86117595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15514614" y3="-1.85942079" z3="6.776285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06449502" y3="-1.36590194" z3="8.49540211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32456066" y3="-2.15666044" z3="9.16318184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25781594" y3="-0.48723016" z3="9.14133131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38468788" y3="-1.84315494" z3="7.88404123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.19809439" y3="-2.75899218" z3="7.29256728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.063775" y3="-2.14215214" z3="8.70368759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08560025" y3="-0.8072717" z3="7.00719382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.06761" y3="-1.17544902" z3="6.66515895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.49502662" y3="-0.5631838" z3="6.10605668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25383203" y3="0.13360197" z3="7.56150507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00821338" y3="-2.4242805" z3="6.41929899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46181231" y3="-2.44522921" z3="7.44181754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4134448" y3="-0.27610703" z3="7.11683217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.39499208" y3="0.77484966" z3="6.80698166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.88112279" y3="2.33589725" z3="7.98433564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72502077" y3="1.88147903" z3="6.98990183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7757398" y3="3.4269346" z3="7.86540975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92423505" y3="2.1294304" z3="8.28686346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88771378" y3="1.80220777" z3="9.01489931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85779545" y3="1.97954285" z3="8.65934116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98621569" y3="2.38503351" z3="9.94764952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06338843" y3="0.32575087" z3="9.37055114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01241596" y3="0.19956332" z3="9.92972071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.26797131" y3="-0.01571237" z3="10.05238981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1776246" y3="-0.673477" z3="8.23801479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05137094" y3="-1.90789692" z3="8.50963696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90761697" y3="-0.38579158" z3="7.45097695">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.938,-1.163,1.1935;-1.9436,-.7026,1.3346;-3.3104,-.8618,.1994;-2.7999,-2.2586,1.1845;-3.9017,-.7393,2.2993;-4.8981,-1.1823,2.1133;-4.0426,.3572,2.2684;-3.4251,-1.1477,3.6923;-2.4264,-.7119,3.8861;-3.3036,-2.2448,3.7391;-4.3867,-.7111,4.8074;-5.3787,-1.1663,4.6343;-4.4991,.3865,4.7959;-3.8846,-1.1639,6.149;-2.3647,-.6862,8.1264;-2.715,-1.561,8.7007;-2.2237,.1324,8.8549;-1.0165,-1.0121,7.474;-.6938,-.1505,6.8612;-1.1551,-1.8594,6.7763;.0645,-1.3659,8.4954;-.3246,-2.1567,9.1632;.2578,-.4872,9.1413;1.3847,-1.8432,7.884;1.1981,-2.759,7.2926;2.0638,-2.1422,8.7037;2.0856,-.8073,7.0072;3.0676,-1.1754,6.6652;1.495,-.5632,6.1061;2.2538,.1336,7.5615;-4.0082,-2.4243,6.4193;-4.4618,-2.4452,7.4418;-3.4134,-.2761,7.1168;-3.395,.7748,6.807;-5.8811,2.3359,7.9843;-5.725,1.8815,6.9899;-5.7757,3.4269,7.8654;-6.9242,2.1294,8.2869;-4.8877,1.8022,9.0149;-3.8578,1.9795,8.6593;-4.9862,2.385,9.9476;-5.0634,.3258,9.3706;-6.0124,.1996,9.9297;-4.268,-.0157,10.0524;-5.1776,-.6735,8.238;-5.0514,-1.9079,8.5096;-5.9076,-.3858,7.451;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264786109996</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001371277230 0.000301305580 0.025915494968 0.008291390520</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115088770 -0.000209700 0.000777708 0.001957461 0.002282157 0.002598852 0.003019640 0.003707889 0.005734519 0.006402542 0.007591299 0.007974816 0.008419462 0.009273360 0.010137398 0.010757675 0.012106507 0.012497863 0.013850440 0.015277049 0.017718088 0.020048792 0.022847896 0.024063920 0.025314798 0.028609829 0.029937187 0.033246571 0.035805370 0.038651851 0.042316937 0.043518647 0.047332026 0.047587625 0.049758582 0.051485418 0.054734660 0.055060187 0.057132704 0.059105536 0.060911650 0.062067563 0.063931410 0.064496022 0.067544105 0.069258918 0.073417644 0.074482780 0.075574259 0.077405367 0.079598034 0.082614853 0.086654336 0.090608408 0.090848088 0.093532064 0.096155392 0.101252461 0.107246852 0.110946873 0.113522405 0.115365660 0.116342627 0.121041884 0.121886508 0.123135450 0.126841621 0.129311973 0.135954746 0.138350935 0.140857757 0.142493906 0.155541639 0.159457882 0.165763572 0.168086856 0.181932883 0.183798311 0.193425702 0.196930548 0.201755370 0.206314491 0.212715540 0.222457975 0.229841823 0.233513534 0.242094951 0.259240752 0.266058062 0.280347500 0.295359309 0.302102369 0.323651998 0.342124140 0.370343944 0.408049653 0.412861130 0.473000734 0.533470282 0.550578490 0.583520078 0.646295662 0.660575172 0.686206591 0.717006439 0.773870340 0.776576346 0.783578863 0.791247686 0.808604158 0.812210040 0.819750881 0.827234560 0.833415850 0.836639419 0.869453333 0.876168312 0.885130140 0.897366652 0.909093556 0.911523304 0.915108302 0.918320876 0.920350827 0.942737426 0.949233362 0.958143641 0.972017636 0.991018271 0.996058427 1.036624590 1.050615522 1.097176222 1.110603587 1.330169345</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="-2.92203058" y3="-1.14833882" z3="1.20334113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.93268216" y3="-0.67897588" z3="1.34971507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.29271145" y3="-0.84841021" z3="0.20854034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.77398009" y3="-2.24300928" z3="1.19155464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89434524" y3="-0.73753736" z3="2.30589163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.88558736" y3="-1.18932117" z3="2.11425072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04512845" y3="0.35843407" z3="2.27756402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42016125" y3="-1.14526327" z3="3.69979157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42596402" y3="-0.70159824" z3="3.89879275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.28929405" y3="-2.24171843" z3="3.74483237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.39049322" y3="-0.71910299" z3="4.81116621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37728432" y3="-1.18310261" z3="4.63348593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.51301744" y3="0.3779523" z3="4.80021729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88913566" y3="-1.16864183" z3="6.15404448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36624879" y3="-0.68305926" z3="8.12742213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71493222" y3="-1.55501587" z3="8.70757798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22276909" y3="0.13969381" z3="8.85153443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02023006" y3="-1.01227069" z3="7.47171389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.69932767" y3="-0.15386828" z3="6.85334959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.16140892" y3="-1.8637869" z3="6.77960293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06384217" y3="-1.36072772" z3="8.49147504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32503531" y3="-2.14568877" z3="9.16676224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2620286" y3="-0.47728338" z3="9.13009938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.37998773" y3="-1.84667214" z3="7.87717471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.18746462" y3="-2.76642421" z3="7.29296901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06230831" y3="-2.14141836" z3="8.69415497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08097337" y3="-0.81902395" z3="6.98918997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.05948948" y3="-1.19595304" z3="6.64330668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.48472893" y3="-0.57710028" z3="6.09343155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26021671" y3="0.12398025" z3="7.53805989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.01329046" y3="-2.42790382" z3="6.42797009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46231028" y3="-2.44756692" z3="7.45136049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41767402" y3="-0.277801" z3="7.11859353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.40138653" y3="0.77320749" z3="6.80643027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.88460604" y3="2.3315265" z3="7.97667069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72942137" y3="1.87290724" z3="6.98475965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78094734" y3="3.42358411" z3="7.85458927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92602972" y3="2.12588248" z3="8.28166987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88985269" y3="1.80429133" z3="9.01018904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85954238" y3="1.98176078" z3="8.65492843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98923259" y3="2.39152987" z3="9.94026224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06371665" y3="0.32929635" z3="9.37313262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01237794" y3="0.20372868" z3="9.93341328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.26699647" y3="-0.00836572" z3="10.0562545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17884516" y3="-0.67452032" z3="8.24470565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04905931" y3="-1.90775731" z3="8.52059026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.91146768" y3="-0.39120995" z3="7.45881944">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.922,-1.1483,1.2033;-1.9327,-.679,1.3497;-3.2927,-.8484,.2085;-2.774,-2.243,1.1916;-3.8943,-.7375,2.3059;-4.8856,-1.1893,2.1143;-4.0451,.3584,2.2776;-3.4202,-1.1453,3.6998;-2.426,-.7016,3.8988;-3.2893,-2.2417,3.7448;-4.3905,-.7191,4.8112;-5.3773,-1.1831,4.6335;-4.513,.378,4.8002;-3.8891,-1.1686,6.154;-2.3662,-.6831,8.1274;-2.7149,-1.555,8.7076;-2.2228,.1397,8.8515;-1.0202,-1.0123,7.4717;-.6993,-.1539,6.8533;-1.1614,-1.8638,6.7796;.0638,-1.3607,8.4915;-.325,-2.1457,9.1668;.262,-.4773,9.1301;1.38,-1.8467,7.8772;1.1875,-2.7664,7.293;2.0623,-2.1414,8.6942;2.081,-.819,6.9892;3.0595,-1.196,6.6433;1.4847,-.5771,6.0934;2.2602,.124,7.5381;-4.0133,-2.4279,6.428;-4.4623,-2.4476,7.4514;-3.4177,-.2778,7.1186;-3.4014,.7732,6.8064;-5.8846,2.3315,7.9767;-5.7294,1.8729,6.9848;-5.7809,3.4236,7.8546;-6.926,2.1259,8.2817;-4.8899,1.8043,9.0102;-3.8595,1.9818,8.6549;-4.9892,2.3915,9.9403;-5.0637,.3293,9.3731;-6.0124,.2037,9.9334;-4.267,-.0084,10.0563;-5.1788,-.6745,8.2447;-5.0491,-1.9078,8.5206;-5.9115,-.3912,7.4588;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264782575033</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001386500967 0.000295701639 0.028313471205 0.008430205955</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115089286 -0.000181426 0.000795212 0.001967211 0.002294426 0.002604672 0.003022429 0.003719536 0.005734838 0.006411305 0.007603549 0.008019207 0.008475104 0.009273391 0.010138177 0.010764992 0.012107213 0.012498370 0.013855152 0.015279207 0.017719534 0.020047956 0.022853070 0.024066349 0.025311232 0.028616842 0.029937226 0.033260883 0.035811526 0.038651734 0.042317259 0.043519058 0.047334087 0.047587529 0.049759517 0.051487278 0.054735402 0.055068390 0.057138616 0.059107547 0.060914122 0.062072523 0.063938201 0.064492877 0.067549557 0.069259233 0.073416889 0.074483738 0.075575667 0.077407487 0.079598950 0.082617183 0.086656131 0.090609239 0.090848558 0.093536117 0.096158778 0.101268023 0.107259341 0.110973016 0.113525699 0.115371140 0.116342925 0.121053069 0.121890554 0.123136160 0.126841607 0.129309509 0.135954680 0.138352140 0.140860098 0.142519332 0.155561062 0.159478078 0.165764739 0.168087684 0.181938133 0.183798510 0.193426508 0.196936760 0.201757151 0.206322647 0.212718443 0.222457909 0.229843049 0.233517355 0.242097439 0.259249635 0.266105086 0.280351249 0.295377720 0.302104565 0.323658823 0.342132025 0.370355736 0.408049715 0.412869715 0.473011445 0.533471880 0.550585863 0.583530490 0.646303247 0.660578674 0.686213742 0.717007501 0.773881046 0.776583799 0.783641836 0.791258153 0.808611443 0.812220715 0.819753427 0.827237530 0.833416327 0.836643638 0.869471837 0.876170605 0.885143865 0.897408797 0.909130866 0.911573250 0.915155548 0.918363065 0.920354515 0.942797985 0.949250828 0.958186786 0.972114242 0.991180257 0.996071305 1.036625114 1.050632943 1.097198044 1.110611518 1.330173530</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="-2.94006519" y3="-1.1618728" z3="1.19367446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.94571169" y3="-0.70157658" z3="1.3337296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31316061" y3="-0.86082564" z3="0.20000854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.80229356" y3="-2.2576943" z3="1.1842494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90257688" y3="-0.73886253" z3="2.30010049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.89895613" y3="-1.18159883" z3="2.11473795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04318111" y3="0.35809152" z3="2.26955981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42518268" y3="-1.14772275" z3="3.69257637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42631091" y3="-0.71240007" z3="3.88576353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.30381164" y3="-2.24496854" z3="3.739403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38613334" y3="-0.71103492" z3="4.80774368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37807584" y3="-1.16576023" z3="4.63471501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.49838777" y3="0.38683522" z3="4.79622678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88427542" y3="-1.16426396" z3="6.14925046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36476031" y3="-0.68607425" z3="8.12692301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71473086" y3="-1.56101598" z3="8.70151979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2241755" y3="0.13297361" z3="8.85549138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01637753" y3="-1.0111539" z3="7.47424942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.69367384" y3="-0.14913365" z3="6.86199318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15472154" y3="-1.85851858" z3="6.77656087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06420862" y3="-1.36517066" z3="8.49581105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32557067" y3="-2.15610003" z3="9.16328044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25754039" y3="-0.48644463" z3="9.14205656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38424434" y3="-1.84306881" z3="7.88402728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.19689735" y3="-2.75841564" z3="7.29164279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06329384" y3="-2.14289346" z3="8.70234748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08656067" y3="-0.80679935" z3="7.00788344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.06798698" y3="-1.17738226" z3="6.66463901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.49490025" y3="-0.56013422" z3="6.10969373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25867347" y3="0.13265365" z3="7.56436033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00898397" y3="-2.42433251" z3="6.41950742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46165682" y3="-2.44598211" z3="7.44190576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41344253" y3="-0.2765519" z3="7.11705836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.39544705" y3="0.77504194" z3="6.807878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.87942836" y3="2.33419499" z3="7.98075362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72305364" y3="1.87902598" z3="6.98721249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.77394474" y3="3.42610469" z3="7.86232438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.92199469" y3="2.12868509" z3="8.28310789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88709571" y3="1.80146323" z3="9.01341666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.85626611" y3="1.97863685" z3="8.65988009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9869011" y3="2.38523082" z3="9.94555273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06352967" y3="0.32532687" z3="9.37037147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01331823" y3="0.19920549" z3="9.92853418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.26864167" y3="-0.01591732" z3="10.05352697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17756192" y3="-0.67439029" z3="8.23823046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0504696" y3="-1.90872167" z3="8.5103561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90792113" y3="-0.38735032" z3="7.45151643">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9401,-1.1619,1.1937;-1.9457,-.7016,1.3337;-3.3132,-.8608,.2;-2.8023,-2.2577,1.1842;-3.9026,-.7389,2.3001;-4.899,-1.1816,2.1147;-4.0432,.3581,2.2696;-3.4252,-1.1477,3.6926;-2.4263,-.7124,3.8858;-3.3038,-2.245,3.7394;-4.3861,-.711,4.8077;-5.3781,-1.1658,4.6347;-4.4984,.3868,4.7962;-3.8843,-1.1643,6.1493;-2.3648,-.6861,8.1269;-2.7147,-1.561,8.7015;-2.2242,.133,8.8555;-1.0164,-1.0112,7.4742;-.6937,-.1491,6.862;-1.1547,-1.8585,6.7766;.0642,-1.3652,8.4958;-.3256,-2.1561,9.1633;.2575,-.4864,9.1421;1.3842,-1.8431,7.884;1.1969,-2.7584,7.2916;2.0633,-2.1429,8.7023;2.0866,-.8068,7.0079;3.068,-1.1774,6.6646;1.4949,-.5601,6.1097;2.2587,.1327,7.5644;-4.009,-2.4243,6.4195;-4.4617,-2.446,7.4419;-3.4134,-.2766,7.1171;-3.3954,.775,6.8079;-5.8794,2.3342,7.9808;-5.7231,1.879,6.9872;-5.7739,3.4261,7.8623;-6.922,2.1287,8.2831;-4.8871,1.8015,9.0134;-3.8563,1.9786,8.6599;-4.9869,2.3852,9.9456;-5.0635,.3253,9.3704;-6.0133,.1992,9.9285;-4.2686,-.0159,10.0535;-5.1776,-.6744,8.2382;-5.0505,-1.9087,8.5104;-5.9079,-.3874,7.4515;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264789548217</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000413076037 0.000097572378 0.037233689055 0.008428398406</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115087982 -0.000650405 0.000039348 0.001673321 0.002159649 0.002525459 0.002974189 0.003667848 0.005735227 0.006406469 0.007637523 0.008068312 0.008591053 0.009271160 0.010138598 0.010831928 0.012142414 0.012491393 0.013903355 0.015297089 0.017740059 0.020031821 0.022834835 0.024058277 0.025313324 0.028635879 0.029942176 0.033374603 0.035854671 0.038648842 0.042305964 0.043518123 0.047354844 0.047579889 0.049761851 0.051511141 0.054740138 0.055101075 0.057185557 0.059111156 0.060918238 0.062102840 0.063965884 0.064511236 0.067530072 0.069258554 0.073432540 0.074491672 0.075585380 0.077434201 0.079604361 0.082625860 0.086682207 0.090616147 0.090883430 0.093532491 0.096188600 0.101413462 0.107381788 0.111232918 0.113573253 0.115427518 0.116338620 0.121157591 0.121938572 0.123133532 0.126843632 0.129300328 0.135965373 0.138350818 0.140883738 0.142720000 0.155705770 0.159680757 0.165763727 0.168098985 0.181984495 0.183800278 0.193423706 0.196991936 0.201757139 0.206438348 0.212729573 0.222459144 0.229858698 0.233538661 0.242109401 0.259218396 0.266263133 0.280373250 0.295345846 0.302085020 0.323680954 0.342105838 0.370468970 0.408043402 0.412932911 0.473072221 0.533479439 0.550639157 0.583617973 0.646361799 0.660591389 0.686247468 0.717012623 0.773905779 0.776619290 0.784069745 0.791325469 0.808671196 0.812268925 0.819776476 0.827267208 0.833421661 0.836662362 0.869580274 0.876194911 0.885183576 0.897739784 0.909376699 0.911852988 0.915510567 0.918738448 0.920401539 0.943223551 0.949345657 0.958465503 0.972656690 0.992095247 0.996193090 1.036625310 1.050719837 1.097358142 1.110667677 1.330187682</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="-2.94999871" y3="-1.15257849" z3="1.19641312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.95480161" y3="-0.69318359" z3="1.33469005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.32523679" y3="-0.84793613" z3="0.2048447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.81275692" y3="-2.24850911" z3="1.18436772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9096158" y3="-0.73194326" z3="2.30648309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.90671968" y3="-1.17380852" z3="2.1225332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.05014503" y3="0.36526052" z3="2.2799255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42924946" y3="-1.14639813" z3="3.69609706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42991766" y3="-0.71201616" z3="3.88850103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.30817091" y3="-2.24418656" z3="3.73973046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38855646" y3="-0.71287067" z3="4.81349376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38097739" y3="-1.16723613" z3="4.64087779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.50127788" y3="0.38543111" z3="4.80379335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88563691" y3="-1.16813269" z3="6.15379937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36590562" y3="-0.68736587" z3="8.13164179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71316294" y3="-1.56382805" z3="8.70602657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22776898" y3="0.13220906" z3="8.86023397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01707108" y3="-1.00724224" z3="7.4775305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.69611203" y3="-0.14249297" z3="6.86851731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.15421251" y3="-1.85218099" z3="6.7764207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06365485" y3="-1.36382566" z3="8.49770544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32660064" y3="-2.15643188" z3="9.16261767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25702212" y3="-0.48687384" z3="9.14652939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38368674" y3="-1.84057511" z3="7.88431882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.19585968" y3="-2.7533716" z3="7.28824202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06172531" y3="-2.14443457" z3="8.70246062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0870435" y3="-0.80221717" z3="7.01322767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.06678287" y3="-1.17166064" z3="6.66564051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.49597088" y3="-0.55085393" z3="6.11464603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25913052" y3="0.13457302" z3="7.57282924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00869243" y3="-2.42918024" z3="6.42285184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45955853" y3="-2.45164806" z3="7.44635218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41534488" y3="-0.28039841" z3="7.12210999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.39762268" y3="0.77018248" z3="6.81140472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85824099" y3="2.32592234" z3="7.95609695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.69133418" y3="1.86253381" z3="6.9671496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.74547741" y3="3.41510309" z3="7.82876658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90637035" y3="2.12638173" z3="8.2458742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.880537" y3="1.79650493" z3="9.00493329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84536956" y3="1.96670998" z3="8.66233367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98856757" y3="2.38675154" z3="9.93205257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06648437" y3="0.32306734" z3="9.36928965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.0195506" y3="0.2043296" z3="9.92239627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27651818" y3="-0.01763185" z3="10.05852501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17761543" y3="-0.68145336" z3="8.24094325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04778244" y3="-1.9147269" z3="8.51658424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90939891" y3="-0.3984305" z3="7.45354933">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.95,-1.1526,1.1964;-1.9548,-.6932,1.3347;-3.3252,-.8479,.2048;-2.8128,-2.2485,1.1844;-3.9096,-.7319,2.3065;-4.9067,-1.1738,2.1225;-4.0501,.3653,2.2799;-3.4292,-1.1464,3.6961;-2.4299,-.712,3.8885;-3.3082,-2.2442,3.7397;-4.3886,-.7129,4.8135;-5.381,-1.1672,4.6409;-4.5013,.3854,4.8038;-3.8856,-1.1681,6.1538;-2.3659,-.6874,8.1316;-2.7132,-1.5638,8.706;-2.2278,.1322,8.8602;-1.0171,-1.0072,7.4775;-.6961,-.1425,6.8685;-1.1542,-1.8522,6.7764;.0637,-1.3638,8.4977;-.3266,-2.1564,9.1626;.257,-.4869,9.1465;1.3837,-1.8406,7.8843;1.1959,-2.7534,7.2882;2.0617,-2.1444,8.7025;2.087,-.8022,7.0132;3.0668,-1.1717,6.6656;1.496,-.5509,6.1146;2.2591,.1346,7.5728;-4.0087,-2.4292,6.4229;-4.4596,-2.4516,7.4464;-3.4153,-.2804,7.1221;-3.3976,.7702,6.8114;-5.8582,2.3259,7.9561;-5.6913,1.8625,6.9671;-5.7455,3.4151,7.8288;-6.9064,2.1264,8.2459;-4.8805,1.7965,9.0049;-3.8454,1.9667,8.6623;-4.9886,2.3868,9.9321;-5.0665,.3231,9.3693;-6.0196,.2043,9.9224;-4.2765,-.0176,10.0585;-5.1776,-.6815,8.2409;-5.0478,-1.9147,8.5166;-5.9094,-.3984,7.4535;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264775265649</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001371708000 0.000403800935 0.023585996923 0.008434149931</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115087676 -0.000018891 0.000359802 0.001817172 0.002169395 0.002533018 0.002977150 0.003668633 0.005750880 0.006407162 0.007640137 0.008068342 0.008621100 0.009273083 0.010143232 0.010836210 0.012145471 0.012492176 0.013905372 0.015297698 0.017743140 0.020032338 0.022837829 0.024057317 0.025310322 0.028647587 0.029944758 0.033370596 0.035859416 0.038649281 0.042307459 0.043518184 0.047354750 0.047580470 0.049761727 0.051511436 0.054743504 0.055101508 0.057186831 0.059112111 0.060932360 0.062112704 0.063972924 0.064515729 0.067545607 0.069259865 0.073432308 0.074494686 0.075585856 0.077432772 0.079604404 0.082637249 0.086682042 0.090619122 0.090883364 0.093530073 0.096208831 0.101439667 0.107401767 0.111268600 0.113574764 0.115446145 0.116343335 0.121177198 0.121950528 0.123136851 0.126866336 0.129303486 0.135965247 0.138350473 0.140895068 0.142733605 0.155706348 0.159680539 0.165764993 0.168098788 0.181988109 0.183802611 0.193423940 0.196992735 0.201759634 0.206444903 0.212748072 0.222460111 0.229858690 0.233545742 0.242117147 0.259220840 0.266265103 0.280379833 0.295346698 0.302142171 0.323682666 0.342105201 0.370470176 0.408044082 0.412945265 0.473079220 0.533515318 0.550648543 0.583629467 0.646376802 0.660597740 0.686247523 0.717052024 0.773911594 0.776623306 0.784152308 0.791373536 0.808708074 0.812424185 0.819783647 0.827267578 0.833435766 0.836685487 0.869705003 0.876198773 0.885235693 0.897808346 0.909377437 0.911856304 0.915613490 0.918750682 0.920433882 0.943240573 0.949445467 0.958588438 0.972668654 0.992228978 0.996200819 1.036718395 1.050721164 1.097392180 1.110763639 1.330228494</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="-2.96091538" y3="-1.1681585" z3="1.18632923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.96161862" y3="-0.71652292" z3="1.32018302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.33766296" y3="-0.864476" z3="0.19469833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.83285728" y3="-2.26519614" z3="1.17641306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.91314421" y3="-0.73654601" z3="2.29856025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9147541" y3="-1.17007311" z3="2.11851629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04403741" y3="0.36165403" z3="2.26930912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43198174" y3="-1.1503322" z3="3.68837642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42851124" y3="-0.72340721" z3="3.87719397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.31958401" y3="-2.24862722" z3="3.73390128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38422983" y3="-0.70635225" z3="4.80818966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38088282" y3="-1.15258871" z3="4.63888091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.48754198" y3="0.39238236" z3="4.79811505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88133159" y3="-1.1643549" z3="6.14775433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36419645" y3="-0.69293432" z3="8.12907507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71419307" y3="-1.57165949" z3="8.69757398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22754862" y3="0.12205675" z3="8.86277895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01310608" y3="-1.01088199" z3="7.47864666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.69009291" y3="-0.14363697" z3="6.87369651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.14736514" y3="-1.8534802" z3="6.77448212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06507782" y3="-1.36973791" z3="8.50105239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32413766" y3="-2.16792947" z3="9.16004742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25288803" y3="-0.49607754" z3="9.15560079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.38872822" y3="-1.83735563" z3="7.88961224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.20627339" y3="-2.74724812" z3="7.28750906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06548617" y3="-2.14345077" z3="8.70767583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09136457" y3="-0.79027834" z3="7.02654045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.07453811" y3="-1.15537114" z3="6.68267979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.50200349" y3="-0.5352358" z3="6.12905439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26005082" y3="0.14359653" z3="7.59344866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00790129" y3="-2.42493238" z3="6.41465811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46272898" y3="-2.44809339" z3="7.43650507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41017742" y3="-0.27970811" z3="7.1180517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.38967203" y3="0.77254174" z3="6.81134292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.86342671" y3="2.33381871" z3="7.97070776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70195942" y3="1.87706247" z3="6.97876861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75184689" y3="3.4252113" z3="7.85235257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90905787" y3="2.13361553" z3="8.26567441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88120895" y3="1.79748648" z3="9.0108759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84714195" y3="1.97083481" z3="8.6648619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98586705" y3="2.38192974" z3="9.94200453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06519196" y3="0.3219422" z3="9.36664728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01833836" y3="0.19931853" z3="9.92000283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2749835" y3="-0.02247568" z3="10.05338035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1770983" y3="-0.67689673" z3="8.23360983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05225177" y3="-1.91181379" z3="8.50445797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90534911" y3="-0.38828095" z3="7.44555485">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9609,-1.1682,1.1863;-1.9616,-.7165,1.3202;-3.3377,-.8645,.1947;-2.8329,-2.2652,1.1764;-3.9131,-.7365,2.2986;-4.9148,-1.1701,2.1185;-4.044,.3617,2.2693;-3.432,-1.1503,3.6884;-2.4285,-.7234,3.8772;-3.3196,-2.2486,3.7339;-4.3842,-.7064,4.8082;-5.3809,-1.1526,4.6389;-4.4875,.3924,4.7981;-3.8813,-1.1644,6.1478;-2.3642,-.6929,8.1291;-2.7142,-1.5717,8.6976;-2.2275,.1221,8.8628;-1.0131,-1.0109,7.4786;-.6901,-.1436,6.8737;-1.1474,-1.8535,6.7745;.0651,-1.3697,8.5011;-.3241,-2.1679,9.16;.2529,-.4961,9.1556;1.3887,-1.8374,7.8896;1.2063,-2.7472,7.2875;2.0655,-2.1435,8.7077;2.0914,-.7903,7.0265;3.0745,-1.1554,6.6827;1.502,-.5352,6.1291;2.2601,.1436,7.5934;-4.0079,-2.4249,6.4147;-4.4627,-2.4481,7.4365;-3.4102,-.2797,7.1181;-3.3897,.7725,6.8113;-5.8634,2.3338,7.9707;-5.702,1.8771,6.9788;-5.7518,3.4252,7.8524;-6.9091,2.1336,8.2657;-4.8812,1.7975,9.0109;-3.8471,1.9708,8.6649;-4.9859,2.3819,9.942;-5.0652,.3219,9.3666;-6.0183,.1993,9.92;-4.275,-.0225,10.0534;-5.1771,-.6769,8.2336;-5.0523,-1.9118,8.5045;-5.9053,-.3883,7.4456;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264791442848</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000404566482 0.000123429354 0.028297766278 0.008428335622</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115090129 -0.000052979 0.000277878 0.001817586 0.002164763 0.002569750 0.002980638 0.003680397 0.005741585 0.006405303 0.007642589 0.008061010 0.008627562 0.009271851 0.010139442 0.010815868 0.012139786 0.012489481 0.013898608 0.015283382 0.017742709 0.020028447 0.022833693 0.024057221 0.025314230 0.028666678 0.029943516 0.033365109 0.035861602 0.038648778 0.042307286 0.043515877 0.047352779 0.047580003 0.049762830 0.051505836 0.054749138 0.055111692 0.057188478 0.059113702 0.060941046 0.062111019 0.063974489 0.064519653 0.067557357 0.069259533 0.073434129 0.074494314 0.075586207 0.077433808 0.079604968 0.082637079 0.086679974 0.090619878 0.090885705 0.093539932 0.096220583 0.101450039 0.107410646 0.111273737 0.113573284 0.115452519 0.116344629 0.121178277 0.121951608 0.123146353 0.126872541 0.129306220 0.135966151 0.138351087 0.140895275 0.142735597 0.155710957 0.159673271 0.165763639 0.168098596 0.181988929 0.183803029 0.193432573 0.196993775 0.201761394 0.206444715 0.212756919 0.222461062 0.229858197 0.233548752 0.242119216 0.259235544 0.266285413 0.280377702 0.295342772 0.302130684 0.323691791 0.342109932 0.370472681 0.408050521 0.412946354 0.473079677 0.533516330 0.550649141 0.583630790 0.646381110 0.660595541 0.686246334 0.717056179 0.773913670 0.776623207 0.784158194 0.791375553 0.808711118 0.812433847 0.819792955 0.827267959 0.833436751 0.836687682 0.869715072 0.876202565 0.885240457 0.897812586 0.909375295 0.911856296 0.915628532 0.918748397 0.920441628 0.943239704 0.949447964 0.958594827 0.972666571 0.992248552 0.996208291 1.036716748 1.050730728 1.097393154 1.110768205 1.330225494</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="-2.97841254" y3="-1.18246283" z3="1.17658449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.97415605" y3="-0.74054744" z3="1.30470273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.3562827" y3="-0.87614955" z3="0.18644266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.86115504" y3="-2.28072053" z3="1.16880093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.92102191" y3="-0.73863999" z3="2.29190132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92728956" y3="-1.16346193" z3="2.11874414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.04174962" y3="0.36059451" z3="2.25946716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43684032" y3="-1.15283911" z3="3.68023937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42912554" y3="-0.7336861" z3="3.86229298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.33341714" y3="-2.25171622" z3="3.7283561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37933303" y3="-0.69824405" z3="4.80366892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38069145" y3="-1.13590521" z3="4.64003963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47297298" y3="0.40130267" z3="4.79167724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87595517" y3="-1.15905611" z3="6.14205216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36167217" y3="-0.69504528" z3="8.12752367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71352211" y3="-1.57669616" z3="8.69077722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22752278" y3="0.11674121" z3="8.86539507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00822176" y3="-1.0096785" z3="7.48018565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.68322672" y3="-0.13966627" z3="6.88077937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.1398368" y3="-1.84856154" z3="6.77056347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06588441" y3="-1.3742516" z3="8.50503184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32553392" y3="-2.17773653" z3="9.15693417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24920639" y3="-0.50466894" z3="9.16685639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39396927" y3="-1.83557608" z3="7.89716788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.21658834" y3="-2.74163459" z3="7.28714202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06695076" y3="-2.14648463" z3="8.7168488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09909193" y3="-0.78081252" z3="7.0454773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.08554856" y3="-1.13954789" z3="6.70455087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51509346" y3="-0.52179263" z3="6.14493106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25960152" y3="0.15017981" z3="7.61936395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00392131" y3="-2.42012716" z3="6.40596819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46281769" y3="-2.44514192" z3="7.42662204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40480732" y3="-0.27746747" z3="7.11552603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.38257357" y3="0.77523387" z3="6.81153531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.86407476" y3="2.3368715" z3="7.97827874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70186878" y3="1.88494511" z3="6.98379843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75407846" y3="3.42842192" z3="7.86373324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90997839" y3="2.13337138" z3="8.27202244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.88057572" y3="1.79641709" z3="9.01527209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84704039" y3="1.97179039" z3="8.669336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.98497938" y3="2.37642603" z3="9.94924255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06378785" y3="0.31883487" z3="9.3643185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01683808" y3="0.19346508" z3="9.91703883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2735709" y3="-0.0287095" z3="10.04986515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.1754156" y3="-0.67519753" z3="8.22669763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0540528" y3="-1.91107393" z3="8.49406647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.90109835" y3="-0.38195842" z3="7.43753169">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9784,-1.1825,1.1766;-1.9742,-.7405,1.3047;-3.3563,-.8761,.1864;-2.8612,-2.2807,1.1688;-3.921,-.7386,2.2919;-4.9273,-1.1635,2.1187;-4.0417,.3606,2.2595;-3.4368,-1.1528,3.6802;-2.4291,-.7337,3.8623;-3.3334,-2.2517,3.7284;-4.3793,-.6982,4.8037;-5.3807,-1.1359,4.64;-4.473,.4013,4.7917;-3.876,-1.1591,6.1421;-2.3617,-.695,8.1275;-2.7135,-1.5767,8.6908;-2.2275,.1167,8.8654;-1.0082,-1.0097,7.4802;-.6832,-.1397,6.8808;-1.1398,-1.8486,6.7706;.0659,-1.3743,8.505;-.3255,-2.1777,9.1569;.2492,-.5047,9.1669;1.394,-1.8356,7.8972;1.2166,-2.7416,7.2871;2.067,-2.1465,8.7168;2.0991,-.7808,7.0455;3.0855,-1.1395,6.7046;1.5151,-.5218,6.1449;2.2596,.1502,7.6194;-4.0039,-2.4201,6.406;-4.4628,-2.4451,7.4266;-3.4048,-.2775,7.1155;-3.3826,.7752,6.8115;-5.8641,2.3369,7.9783;-5.7019,1.8849,6.9838;-5.7541,3.4284,7.8637;-6.91,2.1334,8.272;-4.8806,1.7964,9.0153;-3.847,1.9718,8.6693;-4.985,2.3764,9.9492;-5.0638,.3188,9.3643;-6.0168,.1935,9.917;-4.2736,-.0287,10.0499;-5.1754,-.6752,8.2267;-5.0541,-1.9111,8.4941;-5.9011,-.382,7.4375;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264793773111</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000515758991 0.000165028494 0.030131568929 0.008419101732</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115069946 -0.000045441 0.000161673 0.001892033 0.002106902 0.002499763 0.002947873 0.003660341 0.005723906 0.006411674 0.007608129 0.008076082 0.008583661 0.009260788 0.010114801 0.010844889 0.012139542 0.012444452 0.013910223 0.015281809 0.017746050 0.020007832 0.022830852 0.024070695 0.025286915 0.028682973 0.029946561 0.033392294 0.035850144 0.038641769 0.042301615 0.043510373 0.047351151 0.047579537 0.049768764 0.051508463 0.054766815 0.055154948 0.057189381 0.059106592 0.060944671 0.062114373 0.063983628 0.064525268 0.067584253 0.069260348 0.073442218 0.074495315 0.075585500 0.077436581 0.079602407 0.082638658 0.086681204 0.090611860 0.090886439 0.093564413 0.096228185 0.101440291 0.107401648 0.111278893 0.113573207 0.115462213 0.116343008 0.121163668 0.121964700 0.123138018 0.126876230 0.129305528 0.135972439 0.138351261 0.140903896 0.142735180 0.155728277 0.159689255 0.165764397 0.168100738 0.181998486 0.183803587 0.193437645 0.196991987 0.201745364 0.206446530 0.212811942 0.222465110 0.229859524 0.233582374 0.242126488 0.259224947 0.266310824 0.280381108 0.295282723 0.302103341 0.323712618 0.342106452 0.370465808 0.408043455 0.412945834 0.473078997 0.533508274 0.550651290 0.583621074 0.646397926 0.660588806 0.686246029 0.717064312 0.773912092 0.776619857 0.784175149 0.791369364 0.808712125 0.812439920 0.819799541 0.827275971 0.833436563 0.836694608 0.869738146 0.876206852 0.885237528 0.897823233 0.909372255 0.911859042 0.915642975 0.918765662 0.920454519 0.943235009 0.949450320 0.958595904 0.972647026 0.992247945 0.996186600 1.036710037 1.050737123 1.097405305 1.110754378 1.330229164</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="-2.99660297" y3="-1.18728212" z3="1.16938084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.98757917" y3="-0.75558733" z3="1.29441046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.37684346" y3="-0.87526892" z3="0.18144551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.89040143" y3="-2.28660248" z3="1.15762114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9296685" y3="-0.73726704" z3="2.29042037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9407984" y3="-1.15225216" z3="2.12060262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0403017" y3="0.36309627" z3="2.26078548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44254441" y3="-1.15760975" z3="3.67635391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43074804" y3="-0.74657798" z3="3.85563601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.34747545" y3="-2.25737966" z3="3.72196912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37768514" y3="-0.69748538" z3="4.80370713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38268149" y3="-1.12813166" z3="4.64295106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.46435543" y3="0.40245414" z3="4.79311922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87287633" y3="-1.16191047" z3="6.14055603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36050429" y3="-0.70330096" z3="8.12824643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71328596" y3="-1.58829468" z3="8.68507947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23041118" y3="0.10413238" z3="8.8715834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0044841" y3="-1.01221828" z3="7.48386636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6785614" y3="-0.13737062" z3="6.89131152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.13263677" y3="-1.84657734" z3="6.76894615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06744302" y3="-1.38143353" z3="8.50920979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32189737" y3="-2.19272883" z3="9.15202894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24434873" y3="-0.51737673" z3="9.17952146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.39930776" y3="-1.83044544" z3="7.90152158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.22803342" y3="-2.73058458" z3="7.28161402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07055172" y3="-2.14691632" z3="8.72033249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.10353919" y3="-0.76384236" z3="7.06380037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.09171335" y3="-1.11712321" z3="6.72206933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5204741" y3="-0.49567983" z3="6.16595565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26207911" y3="0.16032881" z3="7.64949552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00337745" y3="-2.42313632" z3="6.40340354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46467432" y3="-2.44682728" z3="7.42310351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4003756" y3="-0.28211172" z3="7.11434726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37515369" y3="0.7713375" z3="6.81204594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85515074" y3="2.33986251" z3="7.97249635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.69323373" y3="1.88827478" z3="6.97830518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.74145673" y3="3.43165899" z3="7.86016281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.90161832" y3="2.14002252" z3="8.26480283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87575329" y3="1.79553278" z3="9.01133327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.84076387" y3="1.96858714" z3="8.66825504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.9808234" y3="2.37494981" z3="9.94550364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.0640652" y3="0.31890264" z3="9.35937995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01926859" y3="0.19620167" z3="9.90901082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27703596" y3="-0.03063022" z3="10.0472094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17507561" y3="-0.67472714" z3="8.22199556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05672389" y3="-1.91136776" z3="8.48884401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89808102" y3="-0.37995655" z3="7.43161137">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.9966,-1.1873,1.1694;-1.9876,-.7556,1.2944;-3.3768,-.8753,.1814;-2.8904,-2.2866,1.1576;-3.9297,-.7373,2.2904;-4.9408,-1.1523,2.1206;-4.0403,.3631,2.2608;-3.4425,-1.1576,3.6764;-2.4307,-.7466,3.8556;-3.3475,-2.2574,3.722;-4.3777,-.6975,4.8037;-5.3827,-1.1281,4.643;-4.4644,.4025,4.7931;-3.8729,-1.1619,6.1406;-2.3605,-.7033,8.1282;-2.7133,-1.5883,8.6851;-2.2304,.1041,8.8716;-1.0045,-1.0122,7.4839;-.6786,-.1374,6.8913;-1.1326,-1.8466,6.7689;.0674,-1.3814,8.5092;-.3219,-2.1927,9.152;.2443,-.5174,9.1795;1.3993,-1.8304,7.9015;1.228,-2.7306,7.2816;2.0706,-2.1469,8.7203;2.1035,-.7638,7.0638;3.0917,-1.1171,6.7221;1.5205,-.4957,6.166;2.2621,.1603,7.6495;-4.0034,-2.4231,6.4034;-4.4647,-2.4468,7.4231;-3.4004,-.2821,7.1143;-3.3752,.7713,6.812;-5.8552,2.3399,7.9725;-5.6932,1.8883,6.9783;-5.7415,3.4317,7.8602;-6.9016,2.14,8.2648;-4.8758,1.7955,9.0113;-3.8408,1.9686,8.6683;-4.9808,2.3749,9.9455;-5.0641,.3189,9.3594;-6.0193,.1962,9.909;-4.277,-.0306,10.0472;-5.1751,-.6747,8.222;-5.0567,-1.9114,8.4888;-5.8981,-.38,7.4316;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264794644200</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000879008115 0.000174567873 0.030904241573 0.008473836786</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115069828 -0.000004044 0.000154221 0.001847740 0.002072850 0.002527729 0.002968667 0.003669339 0.005722838 0.006411997 0.007609909 0.008079991 0.008589872 0.009261661 0.010112272 0.010828320 0.012125378 0.012439933 0.013907570 0.015271461 0.017744243 0.020006530 0.022826989 0.024066775 0.025289564 0.028694512 0.029945350 0.033395316 0.035857001 0.038640242 0.042301933 0.043510642 0.047348726 0.047580521 0.049767697 0.051510081 0.054767218 0.055166630 0.057191100 0.059105847 0.060944636 0.062115866 0.063986045 0.064528418 0.067581252 0.069258744 0.073442507 0.074497187 0.075586177 0.077437329 0.079602294 0.082638155 0.086681288 0.090612141 0.090891980 0.093575756 0.096228112 0.101436271 0.107403953 0.111280706 0.113573364 0.115468123 0.116345887 0.121164823 0.121965429 0.123142730 0.126884112 0.129309673 0.135973692 0.138351267 0.140904104 0.142740975 0.155734892 0.159688733 0.165763055 0.168101161 0.181997334 0.183804529 0.193440963 0.196992325 0.201745618 0.206446118 0.212817128 0.222467568 0.229858967 0.233590396 0.242127244 0.259227730 0.266316564 0.280380606 0.295280593 0.302102399 0.323723198 0.342110645 0.370465436 0.408050640 0.412945323 0.473081155 0.533510989 0.550653248 0.583620746 0.646401631 0.660588709 0.686245317 0.717065490 0.773912007 0.776620855 0.784189799 0.791380134 0.808712985 0.812445301 0.819808418 0.827277772 0.833436681 0.836697210 0.869744745 0.876212676 0.885239599 0.897827659 0.909375670 0.911863042 0.915644720 0.918768708 0.920462995 0.943233038 0.949452574 0.958603111 0.972640674 0.992271724 0.996187155 1.036716466 1.050738106 1.097406425 1.110790674 1.330258769</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="-3.0160005" y3="-1.19903963" z3="1.16086206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.00167363" y3="-0.77780499" z3="1.28001965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.39718604" y3="-0.88380922" z3="0.17471175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.92130567" y3="-2.29945259" z3="1.15043893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.93882098" y3="-0.73744742" z3="2.28560188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95470559" y3="-1.14325501" z3="2.12252573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03912076" y3="0.36385201" z3="2.25388152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44886417" y3="-1.15988975" z3="3.669471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43273691" y3="-0.75721103" z3="3.8424694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.36285918" y3="-2.26022259" z3="3.71696258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37424" y3="-0.68976902" z3="4.80062368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38364681" y3="-1.11189284" z3="4.64513628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45158125" y3="0.41098853" z3="4.78866367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86906184" y3="-1.15735059" z3="6.13608137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35856308" y3="-0.70565321" z3="8.12717958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71163878" y3="-1.59400351" z3="8.67870653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23120514" y3="0.09843875" z3="8.87456431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00021148" y3="-1.00947679" z3="7.48521021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67282972" y3="-0.13118097" z3="6.89932411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.12519595" y3="-1.83938074" z3="6.76400705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06740082" y3="-1.38516515" z3="8.51288357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32468815" y3="-2.20213069" z3="9.14723635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23957167" y3="-0.52628716" z3="9.19126461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40353164" y3="-1.82753543" z3="7.90886227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.23686793" y3="-2.72232399" z3="7.27962559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.07055862" y3="-2.1506405" z3="8.72864489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11114809" y3="-0.75266826" z3="7.08477257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.10212047" y3="-1.10045818" z3="6.74535573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5333643" y3="-0.47784317" z3="6.18505715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26317582" y3="0.16686746" z3="7.67913411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00153358" y3="-2.41888993" z3="6.39568585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46471271" y3="-2.44524949" z3="7.41482957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39636974" y3="-0.2806969" z3="7.11318794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.36991594" y3="0.77319241" z3="6.81344384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.84957295" y3="2.33923086" z3="7.97307159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.68468697" y3="1.8896425" z3="6.97811575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73525749" y3="3.43067082" z3="7.8624583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.89739374" y3="2.13866844" z3="8.26173777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87255555" y3="1.79285781" z3="9.01298275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8366712" y3="1.96597364" z3="8.67241617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97942364" y3="2.37055079" z3="9.94800519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06231531" y3="0.3151971" z3="9.35712313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01805303" y3="0.19167393" z3="9.9055296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27622228" y3="-0.03711075" z3="10.0448015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17282268" y3="-0.67524651" z3="8.21642709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0572766" y3="-1.9122804" z3="8.48085027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89430432" y3="-0.37710134" z3="7.4254074">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.016,-1.199,1.1609;-2.0017,-.7778,1.28;-3.3972,-.8838,.1747;-2.9213,-2.2995,1.1504;-3.9388,-.7374,2.2856;-4.9547,-1.1433,2.1225;-4.0391,.3639,2.2539;-3.4489,-1.1599,3.6695;-2.4327,-.7572,3.8425;-3.3629,-2.2602,3.717;-4.3742,-.6898,4.8006;-5.3836,-1.1119,4.6451;-4.4516,.411,4.7887;-3.8691,-1.1574,6.1361;-2.3586,-.7057,8.1272;-2.7116,-1.594,8.6787;-2.2312,.0984,8.8746;-1.0002,-1.0095,7.4852;-.6728,-.1312,6.8993;-1.1252,-1.8394,6.764;.0674,-1.3852,8.5129;-.3247,-2.2021,9.1472;.2396,-.5263,9.1913;1.4035,-1.8275,7.9089;1.2369,-2.7223,7.2796;2.0706,-2.1506,8.7286;2.1111,-.7527,7.0848;3.1021,-1.1005,6.7454;1.5334,-.4778,6.1851;2.2632,.1669,7.6791;-4.0015,-2.4189,6.3957;-4.4647,-2.4452,7.4148;-3.3964,-.2807,7.1132;-3.3699,.7732,6.8134;-5.8496,2.3392,7.9731;-5.6847,1.8896,6.9781;-5.7353,3.4307,7.8625;-6.8974,2.1387,8.2617;-4.8726,1.7929,9.013;-3.8367,1.966,8.6724;-4.9794,2.3706,9.948;-5.0623,.3152,9.3571;-6.0181,.1917,9.9055;-4.2762,-.0371,10.0448;-5.1728,-.6752,8.2164;-5.0573,-1.9123,8.4809;-5.8943,-.3771,7.4254;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264795944604</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000559761498 0.000137837938 0.027090374259 0.008304330319</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115068546 -0.000019099 0.000230762 0.001746390 0.002064398 0.002506041 0.002971668 0.003675716 0.005719873 0.006411467 0.007620371 0.008090208 0.008574719 0.009262581 0.010109173 0.010833084 0.012106860 0.012438234 0.013907247 0.015270419 0.017744875 0.020004730 0.022819557 0.024065571 0.025289440 0.028699124 0.029944946 0.033398028 0.035853511 0.038639809 0.042304036 0.043511014 0.047346484 0.047580222 0.049771079 0.051510548 0.054766527 0.055177639 0.057193690 0.059104882 0.060945773 0.062114330 0.063984649 0.064530564 0.067576259 0.069258241 0.073446203 0.074498380 0.075585886 0.077437509 0.079602357 0.082638287 0.086681494 0.090611615 0.090893088 0.093579360 0.096231462 0.101436390 0.107403437 0.111281083 0.113573206 0.115471060 0.116349776 0.121164103 0.121966095 0.123143112 0.126885520 0.129311378 0.135972495 0.138350065 0.140908397 0.142740061 0.155735821 0.159691242 0.165761654 0.168101764 0.181998348 0.183805632 0.193444571 0.196992453 0.201740663 0.206446558 0.212811673 0.222469793 0.229859163 0.233593221 0.242127050 0.259224212 0.266314372 0.280380317 0.295267278 0.302101958 0.323735930 0.342105310 0.370466401 0.408052672 0.412944373 0.473080395 0.533506110 0.550652356 0.583619796 0.646403656 0.660588464 0.686244210 0.717064452 0.773907185 0.776622554 0.784190819 0.791376752 0.808713458 0.812444414 0.819812516 0.827279858 0.833436326 0.836702641 0.869749947 0.876216149 0.885240839 0.897830391 0.909375833 0.911863527 0.915643806 0.918779458 0.920464231 0.943233114 0.949453281 0.958601672 0.972631751 0.992271552 0.996188204 1.036717683 1.050738229 1.097416074 1.110795591 1.330273492</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="-3.03309008" y3="-1.21374323" z3="1.15133735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.01450232" y3="-0.80113031" z3="1.26345083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.41711834" y3="-0.89957098" z3="0.16575881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.94839604" y3="-2.31499523" z3="1.14464916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.94566654" y3="-0.73977578" z3="2.27947293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.96612461" y3="-1.13677953" z3="2.12266507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03621807" y3="0.36231467" z3="2.24471142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45210466" y3="-1.16195404" z3="3.66242983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43165465" y3="-0.76767279" z3="3.82958555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.37564764" y3="-2.26306242" z3="3.71289663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36807341" y3="-0.68067507" z3="4.79642509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38237705" y3="-1.09307317" z3="4.64478753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.43508247" y3="0.42077111" z3="4.78357887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86297826" y3="-1.15182381" z3="6.13085508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35734322" y3="-0.7056432" z3="8.12649271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7117613" y3="-1.59573032" z3="8.67419126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23210831" y3="0.09580971" z3="8.87706109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99716422" y3="-1.00716207" z3="7.48731671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6668523" y3="-0.12545959" z3="6.90754086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.12041141" y3="-1.83315723" z3="6.76180032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06672796" y3="-1.38909593" z3="8.51635084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32643632" y3="-2.21151303" z3="9.14258814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23467634" y3="-0.53515293" z3="9.20197142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40567579" y3="-1.82462238" z3="7.91439427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.24322998" y3="-2.71456481" z3="7.27741757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06938688" y3="-2.15331827" z3="8.73446009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11536278" y3="-0.74196908" z3="7.10237037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.10854714" y3="-1.08576315" z3="6.76579972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.54164661" y3="-0.46129055" z3="6.20221289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26320575" y3="0.17316253" z3="7.70468041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99410704" y3="-2.41442192" z3="6.38649012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46064004" y3="-2.44335705" z3="7.40482472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39295485" y3="-0.27772719" z3="7.11108829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.36613695" y3="0.77732388" z3="6.81504488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.84608438" y3="2.3420757" z3="7.97917086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.68282952" y3="1.89665394" z3="6.98234884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.72990726" y3="3.43432707" z3="7.87416071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.89352584" y3="2.1423551" z3="8.26794702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.86996863" y3="1.78894622" z3="9.01649289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83407187" y3="1.96143033" z3="8.67632151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97532072" y3="2.36272631" z3="9.95417977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06256852" y3="0.31034181" z3="9.35464756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02000535" y3="0.18592125" z3="9.90006696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27872755" y3="-0.04499056" z3="10.0431919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17110278" y3="-0.67584153" z3="8.21036037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05538796" y3="-1.91442838" z3="8.47012178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.8914928" y3="-0.37535685" z3="7.41964086">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0331,-1.2137,1.1513;-2.0145,-.8011,1.2635;-3.4171,-.8996,.1658;-2.9484,-2.315,1.1446;-3.9457,-.7398,2.2795;-4.9661,-1.1368,2.1227;-4.0362,.3623,2.2447;-3.4521,-1.162,3.6624;-2.4317,-.7677,3.8296;-3.3756,-2.2631,3.7129;-4.3681,-.6807,4.7964;-5.3824,-1.0931,4.6448;-4.4351,.4208,4.7836;-3.863,-1.1518,6.1309;-2.3573,-.7056,8.1265;-2.7118,-1.5957,8.6742;-2.2321,.0958,8.8771;-.9972,-1.0072,7.4873;-.6669,-.1255,6.9075;-1.1204,-1.8332,6.7618;.0667,-1.3891,8.5164;-.3264,-2.2115,9.1426;.2347,-.5352,9.202;1.4057,-1.8246,7.9144;1.2432,-2.7146,7.2774;2.0694,-2.1533,8.7345;2.1154,-.742,7.1024;3.1085,-1.0858,6.7658;1.5416,-.4613,6.2022;2.2632,.1732,7.7047;-3.9941,-2.4144,6.3865;-4.4606,-2.4434,7.4048;-3.393,-.2777,7.1111;-3.3661,.7773,6.815;-5.8461,2.3421,7.9792;-5.6828,1.8967,6.9823;-5.7299,3.4343,7.8742;-6.8935,2.1424,8.2679;-4.87,1.7889,9.0165;-3.8341,1.9614,8.6763;-4.9753,2.3627,9.9542;-5.0626,.3103,9.3546;-6.02,.1859,9.9001;-4.2787,-.045,10.0432;-5.1711,-.6758,8.2104;-5.0554,-1.9144,8.4701;-5.8915,-.3754,7.4196;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264796231489</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000784285936 0.000137308436 0.029411506539 0.008036302548</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115068388 -0.000002372 0.000192082 0.001747068 0.002062851 0.002506293 0.002994168 0.003692096 0.005721807 0.006418836 0.007620874 0.008094218 0.008573363 0.009261300 0.010113729 0.010831166 0.012107079 0.012435784 0.013906516 0.015269143 0.017744594 0.020005051 0.022813103 0.024060022 0.025293807 0.028704330 0.029945410 0.033403814 0.035855495 0.038640690 0.042306672 0.043510460 0.047346315 0.047581172 0.049773194 0.051511287 0.054765543 0.055180415 0.057195077 0.059105120 0.060944345 0.062112916 0.063984343 0.064534469 0.067567533 0.069252943 0.073446024 0.074500049 0.075585485 0.077438796 0.079602386 0.082637393 0.086681878 0.090614353 0.090897797 0.093581569 0.096232679 0.101437850 0.107403215 0.111281900 0.113573645 0.115472462 0.116352990 0.121164218 0.121966331 0.123146430 0.126886985 0.129313363 0.135972611 0.138349983 0.140912736 0.142742421 0.155735406 0.159694105 0.165760446 0.168102574 0.181999469 0.183807057 0.193444076 0.196993406 0.201740282 0.206447688 0.212807832 0.222471884 0.229858626 0.233595921 0.242126176 0.259219022 0.266315321 0.280380017 0.295259713 0.302102424 0.323740812 0.342103229 0.370466397 0.408053815 0.412944170 0.473081567 0.533507082 0.550653616 0.583619456 0.646406328 0.660587560 0.686243168 0.717064382 0.773907683 0.776629560 0.784200824 0.791378307 0.808713450 0.812444729 0.819814619 0.827282991 0.833436203 0.836706542 0.869751886 0.876230292 0.885239799 0.897830259 0.909387332 0.911868511 0.915643221 0.918784024 0.920466037 0.943233877 0.949452409 0.958603176 0.972629943 0.992274818 0.996193356 1.036717897 1.050739967 1.097420226 1.110816041 1.330311349</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="-3.01470234" y3="-1.20371055" z3="1.1597899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.00095557" y3="-0.78112243" z3="1.27701217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.39705254" y3="-0.89258985" z3="0.17263927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.91898454" y3="-2.30396837" z3="1.15288598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.93716959" y3="-0.73971837" z3="2.28366307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95291442" y3="-1.14600425" z3="2.12145832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03776172" y3="0.36142776" z3="2.24950984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4466425" y3="-1.15901618" z3="3.66846309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43038769" y3="-0.75648706" z3="3.84055068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.36120219" y3="-2.25935702" z3="3.71830388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37143826" y3="-0.68640772" z3="4.79884515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.3814881" y3="-1.10687146" z3="4.64301991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.447026" y3="0.41438929" z3="4.78639887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86721708" y3="-1.15428809" z3="6.13464226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35904372" y3="-0.70256824" z3="8.12712044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.71248855" y3="-1.59016068" z3="8.67947751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23115272" y3="0.10197954" z3="8.87388263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0010267" y3="-1.00785058" z3="7.48520538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.67274058" y3="-0.12971274" z3="6.89926186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.12684701" y3="-1.83785058" z3="6.76465147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06640553" y3="-1.38409912" z3="8.5126448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32596748" y3="-2.20041015" z3="9.14727145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23942738" y3="-0.52512861" z3="9.19050769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40169416" y3="-1.82785624" z3="7.90840108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.23433503" y3="-2.72329906" z3="7.28061855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06888556" y3="-2.15020987" z3="8.72816978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.10930009" y3="-0.75444257" z3="7.08269153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.10018769" y3="-1.10316884" z3="6.74439003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5316246" y3="-0.48122778" z3="6.18271892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.2615939" y3="0.16603412" z3="7.67543075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99776274" y3="-2.41632483" z3="6.39299227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46188599" y3="-2.44391014" z3="7.41176954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3968953" y3="-0.27784286" z3="7.11276343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37147079" y3="0.77647474" z3="6.81422547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85130453" y3="2.34062788" z3="7.97909188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.68838093" y3="1.89312829" z3="6.98309747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73664649" y3="3.43259768" z3="7.87121964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.89838307" y3="2.14013229" z3="8.2692301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87330381" y3="1.7912023" z3="9.01649497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83793767" y3="1.96448669" z3="8.67493593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97858157" y3="2.36680085" z3="9.95300798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06335279" y3="0.3130078" z3="9.35780635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01950298" y3="0.18845949" z3="9.90535015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2776979" y3="-0.04018471" z3="10.04540098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17297608" y3="-0.67550549" z3="8.21556445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05593295" y3="-1.91316851" z3="8.47765413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89471307" y3="-0.37694846" z3="7.42512084">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0147,-1.2037,1.1598;-2.001,-.7811,1.277;-3.3971,-.8926,.1726;-2.919,-2.304,1.1529;-3.9372,-.7397,2.2837;-4.9529,-1.146,2.1215;-4.0378,.3614,2.2495;-3.4466,-1.159,3.6685;-2.4304,-.7565,3.8406;-3.3612,-2.2594,3.7183;-4.3714,-.6864,4.7988;-5.3815,-1.1069,4.643;-4.447,.4144,4.7864;-3.8672,-1.1543,6.1346;-2.359,-.7026,8.1271;-2.7125,-1.5902,8.6795;-2.2312,.102,8.8739;-1.001,-1.0079,7.4852;-.6727,-.1297,6.8993;-1.1268,-1.8379,6.7647;.0664,-1.3841,8.5126;-.326,-2.2004,9.1473;.2394,-.5251,9.1905;1.4017,-1.8279,7.9084;1.2343,-2.7233,7.2806;2.0689,-2.1502,8.7282;2.1093,-.7544,7.0827;3.1002,-1.1032,6.7444;1.5316,-.4812,6.1827;2.2616,.166,7.6754;-3.9978,-2.4163,6.393;-4.4619,-2.4439,7.4118;-3.3969,-.2778,7.1128;-3.3715,.7765,6.8142;-5.8513,2.3406,7.9791;-5.6884,1.8931,6.9831;-5.7366,3.4326,7.8712;-6.8984,2.1401,8.2692;-4.8733,1.7912,9.0165;-3.8379,1.9645,8.6749;-4.9786,2.3668,9.953;-5.0634,.313,9.3578;-6.0195,.1885,9.9054;-4.2777,-.0402,10.0454;-5.173,-.6755,8.2156;-5.0559,-1.9132,8.4777;-5.8947,-.3769,7.4251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264797244437</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000147712037 0.000039617329 0.025387130248 0.008295941334</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003046468040 0.002030978694</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.115067743 -0.000004597 0.000107298 0.001714903 0.002038636 0.002498420 0.003010920 0.003716886 0.005724432 0.006430814 0.007611465 0.008099011 0.008566429 0.009260505 0.010100594 0.010830678 0.012096198 0.012433129 0.013907210 0.015270493 0.017734336 0.020004487 0.022813776 0.024055902 0.025301398 0.028698691 0.029945290 0.033417655 0.035867029 0.038643913 0.042314435 0.043512426 0.047346395 0.047581237 0.049784597 0.051519547 0.054767612 0.055192799 0.057200754 0.059106828 0.060944673 0.062114478 0.063996783 0.064531692 0.067564230 0.069244657 0.073450544 0.074516784 0.075584079 0.077442075 0.079603037 0.082637749 0.086687753 0.090616088 0.090903633 0.093592107 0.096239302 0.101438521 0.107405010 0.111281866 0.113576013 0.115479971 0.116373915 0.121163411 0.121970930 0.123150567 0.126890855 0.129312085 0.135969807 0.138348134 0.140937351 0.142758275 0.155735459 0.159718387 0.165761312 0.168105143 0.181999904 0.183809776 0.193444799 0.196994296 0.201739643 0.206446954 0.212808535 0.222472746 0.229858864 0.233596102 0.242127376 0.259234108 0.266307727 0.280379981 0.295265220 0.302105433 0.323764106 0.342107805 0.370465463 0.408055079 0.412944035 0.473082204 0.533512184 0.550656705 0.583620481 0.646407888 0.660586707 0.686244063 0.717064803 0.773914472 0.776636380 0.784234593 0.791386536 0.808714711 0.812448376 0.819816853 0.827285726 0.833436396 0.836728142 0.869763141 0.876252314 0.885239733 0.897827865 0.909395647 0.911885670 0.915643721 0.918793552 0.920466970 0.943237672 0.949452682 0.958608775 0.972632621 0.992289804 0.996200623 1.036719741 1.050736407 1.097429050 1.110879518 1.330399469</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="-3.02637211" y3="-1.22318633" z3="1.15127754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.00923346" y3="-0.80650956" z3="1.26059994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.4103347" y3="-0.91721515" z3="0.16336785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.93788787" y3="-2.32403263" z3="1.15321179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.94093757" y3="-0.74438889" z3="2.27544102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9600855" y3="-1.14466356" z3="2.12032522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03389824" y3="0.35709734" z3="2.23398539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44816098" y3="-1.15861438" z3="3.66077672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42828699" y3="-0.76260622" z3="3.82594868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.37075037" y3="-2.25904653" z3="3.71725445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36452194" y3="-0.67286665" z3="4.79254419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.37920616" y3="-1.0836781" z3="4.64061994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42928084" y3="0.42857911" z3="4.77752065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86204942" y3="-1.1437858" z3="6.12787587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35843189" y3="-0.69855616" z3="8.12531558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7124458" y3="-1.58759487" z3="8.67497029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23139339" y3="0.10415161" z3="8.87409243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99921724" y3="-1.00230091" z3="7.48517538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.66856842" y3="-0.12238604" z3="6.90380386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.12375349" y3="-1.82915345" z3="6.76052195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06447974" y3="-1.38421046" z3="8.51450759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3310464" y3="-2.20324707" z3="9.14364461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23563991" y3="-0.52883757" z3="9.19719881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40192755" y3="-1.82604755" z3="7.91349447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.23644618" y3="-2.71855077" z3="7.281141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06584586" y3="-2.15240248" z3="8.73436907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1131122" y3="-0.74960756" z3="7.09508661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.10651718" y3="-1.09603797" z3="6.76134662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.54021244" y3="-0.47417659" z3="6.192707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26093341" y3="0.16911718" z3="7.69139648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99165236" y3="-2.40688387" z3="6.38100134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45815225" y3="-2.43984412" z3="7.39869483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39505802" y3="-0.27082203" z3="7.11109744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37065443" y3="0.78476383" z3="6.81702823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.85047169" y3="2.34183985" z3="7.9920533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.68766649" y3="1.89975326" z3="6.9933355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73434863" y3="3.43396824" z3="7.88994761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.89815605" y3="2.14085672" z3="8.28077513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87293369" y3="1.78593316" z3="9.02634028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.8371299" y3="1.96060197" z3="8.68588091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97794272" y3="2.35626514" z3="9.96620854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06377412" y3="0.30572126" z3="9.3584958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.02053873" y3="0.17808113" z3="9.90419417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.27910108" y3="-0.05201606" z3="10.04493128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17170843" y3="-0.67603614" z3="8.20994476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05472797" y3="-1.91482656" z3="8.46557003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89271919" y3="-0.3732605" z3="7.42033168">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0264,-1.2232,1.1513;-2.0092,-.8065,1.2606;-3.4103,-.9172,.1634;-2.9379,-2.324,1.1532;-3.9409,-.7444,2.2754;-4.9601,-1.1447,2.1203;-4.0339,.3571,2.234;-3.4482,-1.1586,3.6608;-2.4283,-.7626,3.8259;-3.3708,-2.259,3.7173;-4.3645,-.6729,4.7925;-5.3792,-1.0837,4.6406;-4.4293,.4286,4.7775;-3.862,-1.1438,6.1279;-2.3584,-.6986,8.1253;-2.7124,-1.5876,8.675;-2.2314,.1042,8.8741;-.9992,-1.0023,7.4852;-.6686,-.1224,6.9038;-1.1238,-1.8292,6.7605;.0645,-1.3842,8.5145;-.331,-2.2032,9.1436;.2356,-.5288,9.1972;1.4019,-1.826,7.9135;1.2364,-2.7186,7.2811;2.0658,-2.1524,8.7344;2.1131,-.7496,7.0951;3.1065,-1.096,6.7613;1.5402,-.4742,6.1927;2.2609,.1691,7.6914;-3.9917,-2.4069,6.381;-4.4582,-2.4398,7.3987;-3.3951,-.2708,7.1111;-3.3707,.7848,6.817;-5.8505,2.3418,7.9921;-5.6877,1.8998,6.9933;-5.7343,3.434,7.8899;-6.8982,2.1409,8.2808;-4.8729,1.7859,9.0263;-3.8371,1.9606,8.6859;-4.9779,2.3563,9.9662;-5.0638,.3057,9.3585;-6.0205,.1781,9.9042;-4.2791,-.052,10.0449;-5.1717,-.676,8.2099;-5.0547,-1.9148,8.4656;-5.8927,-.3733,7.4203;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264795340434</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000680935967 0.000130874401 0.020814150715 0.006047240955</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.115066156 0.000032651 0.000173475 0.001678134 0.002088214 0.002358810 0.003051060 0.003721004 0.005729029 0.006466988 0.007594987 0.008053474 0.008385285 0.009251913 0.010099609 0.010864371 0.012009490 0.012426524 0.013893550 0.015226614 0.017726630 0.020004666 0.022794021 0.024055644 0.025272029 0.028700326 0.029945246 0.033485668 0.035890010 0.038647306 0.042336210 0.043511536 0.047348919 0.047579108 0.049818142 0.051532386 0.054762729 0.055187981 0.057199723 0.059106648 0.060930247 0.062112773 0.064012124 0.064569483 0.067557480 0.069211479 0.073446273 0.074523413 0.075588317 0.077445468 0.079607383 0.082639282 0.086686968 0.090614816 0.090896968 0.093610402 0.096241984 0.101449137 0.107414778 0.111274037 0.113563509 0.115483351 0.116405226 0.121169659 0.121950641 0.123160819 0.126898752 0.129308097 0.135965736 0.138341975 0.140958250 0.142783511 0.155734713 0.159748517 0.165764535 0.168106027 0.182002468 0.183813779 0.193442041 0.196997466 0.201740864 0.206451945 0.212801019 0.222485158 0.229864421 0.233597950 0.242127211 0.259232278 0.266303461 0.280383263 0.295255111 0.302116790 0.323803740 0.342095556 0.370461231 0.408058562 0.412937697 0.473076243 0.533516629 0.550658151 0.583620013 0.646417686 0.660585368 0.686240624 0.717062029 0.773928255 0.776635189 0.784285689 0.791387987 0.808711971 0.812448247 0.819823159 0.827289527 0.833436370 0.836760650 0.869787113 0.876276033 0.885235008 0.897826900 0.909423964 0.911907418 0.915647500 0.918803859 0.920467522 0.943233605 0.949451116 0.958612324 0.972610923 0.992253746 0.996219997 1.036724668 1.050730758 1.097457185 1.111034434 1.330661664</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="-3.02118337" y3="-1.20828695" z3="1.15676603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.00559597" y3="-0.78952984" z3="1.27194682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.40373062" y3="-0.896401" z3="0.17001152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.9296852" y3="-2.30886116" z3="1.15075854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.94009071" y3="-0.7399038" z3="2.28173555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95749009" y3="-1.14283" z3="2.12172013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03694975" y3="0.36149643" z3="2.24669164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44878377" y3="-1.15976459" z3="3.66603057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43101347" y3="-0.7603089" z3="3.83608539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.36673785" y3="-2.26025642" z3="3.71667116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37024092" y3="-0.68345562" z3="4.79757514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.38186833" y3="-1.10078928" z3="4.6434415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44241632" y3="0.41755444" z3="4.78465469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86591968" y3="-1.15251351" z3="6.13291659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35844001" y3="-0.70300906" z3="8.12654093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.7120218" y3="-1.59145365" z3="8.67743234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23126741" y3="0.10055454" z3="8.87443687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.999713" y3="-1.00697524" z3="7.48547277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6707048" y3="-0.12776137" z3="6.90170535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.12457233" y3="-1.83552407" z3="6.76301437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06627743" y3="-1.38536407" z3="8.51366329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32683011" y3="-2.20358282" z3="9.14533945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23766792" y3="-0.52820722" z3="9.19414512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.40291077" y3="-1.82676482" z3="7.91065389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.23700827" y3="-2.72005565" z3="7.27949653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.06851803" y3="-2.15180936" z3="8.73065616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11194778" y3="-0.75045342" z3="7.09008291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.10372436" y3="-1.09769533" z3="6.7527396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53613329" y3="-0.4743137" z3="6.18979941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26266682" y3="0.16801727" z3="7.68620079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99674686" y3="-2.41476084" z3="6.38998582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46140261" y3="-2.44343512" z3="7.40867933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39573558" y3="-0.27713182" z3="7.11216127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37005074" y3="0.77749049" z3="6.81467899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.84956412" y3="2.34056538" z3="7.97984447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.68616422" y3="1.89384523" z3="6.98347549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73435502" y3="3.4324999" z3="7.87285831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.8969932" y3="2.14023497" z3="8.26917616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.87226959" y3="1.79003978" z3="9.01731098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.83658977" y3="1.96326708" z3="8.67638578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.97782753" y3="2.36497585" z3="9.95423328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-5.06293531" y3="0.31157216" z3="9.35717344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-6.01938308" y3="0.18680141" z3="9.9041434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.2777451" y3="-0.04260101" z3="10.04481947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.17218254" y3="-0.67577169" z3="8.21380536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05550312" y3="-1.9136762" z3="8.47477341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89363478" y3="-0.37633012" z3="7.42346181">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.0212,-1.2083,1.1568;-2.0056,-.7895,1.2719;-3.4037,-.8964,.17;-2.9297,-2.3089,1.1508;-3.9401,-.7399,2.2817;-4.9575,-1.1428,2.1217;-4.0369,.3615,2.2467;-3.4488,-1.1598,3.666;-2.431,-.7603,3.8361;-3.3667,-2.2603,3.7167;-4.3702,-.6835,4.7976;-5.3819,-1.1008,4.6434;-4.4424,.4176,4.7847;-3.8659,-1.1525,6.1329;-2.3584,-.703,8.1265;-2.712,-1.5915,8.6774;-2.2313,.1006,8.8744;-.9997,-1.007,7.4855;-.6707,-.1278,6.9017;-1.1246,-1.8355,6.763;.0663,-1.3854,8.5137;-.3268,-2.2036,9.1453;.2377,-.5282,9.1941;1.4029,-1.8268,7.9107;1.237,-2.7201,7.2795;2.0685,-2.1518,8.7307;2.1119,-.7505,7.0901;3.1037,-1.0977,6.7527;1.5361,-.4743,6.1898;2.2627,.168,7.6862;-3.9967,-2.4148,6.39;-4.4614,-2.4434,7.4087;-3.3957,-.2771,7.1122;-3.3701,.7775,6.8147;-5.8496,2.3406,7.9798;-5.6862,1.8938,6.9835;-5.7344,3.4325,7.8729;-6.897,2.1402,8.2692;-4.8723,1.79,9.0173;-3.8366,1.9633,8.6764;-4.9778,2.365,9.9542;-5.0629,.3116,9.3572;-6.0194,.1868,9.9041;-4.2777,-.0426,10.0448;-5.1722,-.6758,8.2138;-5.0555,-1.9137,8.4748;-5.8936,-.3763,7.4235;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.264797473136</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">-857.59618499 13.56909544 25.48661860 33.28766213 44.97516899 58.16932231 75.68582432 89.29276229 96.39472411 112.09295097 125.18406173 133.96828052 144.08271308 167.89328543 178.08371107 210.42350732 239.50564263 253.66623439 258.62594464 273.65391082 297.35108502 316.03609695 326.14138429 352.88335985 407.79470674 412.73941201 444.36508790 460.59694775 493.28061905 555.54584492 566.61009194 648.25723507 684.31010577 752.02487910 753.60324001 771.00987629 781.28465897 816.04437152 825.79296410 861.08246402 875.43164675 896.50640606 908.85613731 915.54640461 930.10866702 949.12919551 957.45125211 1001.62396429 1004.74594761 1019.33568180 1033.92718732 1053.75279114 1070.87227370 1078.88042614 1093.00759833 1116.81252204 1118.54941131 1130.06900952 1132.87589312 1139.45491314 1143.51225396 1157.81756801 1165.45677353 1203.32783490 1222.24950071 1242.91572996 1262.67167498 1275.36019370 1280.56281365 1298.81535840 1301.67449337 1319.06517603 1324.57297307 1334.98019457 1340.98520581 1345.54003612 1364.78304698 1374.81631252 1384.20370244 1393.83924729 1397.38294094 1407.41386534 1420.88558702 1429.46488996 1432.44811046 1433.77352127 1435.31768661 1470.10045771 1474.60742630 1480.70869072 1486.89473575 1487.82943268 1490.35785703 1492.47909548 1494.09357627 1494.82956276 1496.91234886 1498.49473144 1501.70536956 1503.77752603 1504.00550676 1507.94215721 1535.61238792 1638.79405026 1683.32194635 1884.97845295 2994.11951510 3017.98685787 3021.98070129 3027.69548372 3028.73957244 3030.41239619 3031.42351024 3031.87070867 3033.70078085 3034.36497514 3044.39346886 3046.21371503 3052.32352286 3068.08459951 3073.94305990 3082.11097641 3089.57095303 3094.16417306 3096.53634828 3111.80866326 3113.72723513 3118.70878457 3120.05921224 3122.31378984 3123.32256375 3127.59995032 3127.95354905 3128.38512860 3176.24590834</array>
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                     </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:.1848,-5.5289,.463;-.7035,-5.3566,1.0965;.6922,-6.4355,.8345;-.1712,-5.7373,-.5615;1.1185,-4.3218,.4848;2.0151,-4.5353,-.1263;1.4824,-4.1535,1.5158;.4549,-3.0461,-.0309;-.4436,-2.8234,.5752;.1045,-3.1986,-1.0675;1.3925,-1.831,-.0033;2.2797,-2.0414,-.6277;1.7311,-1.6415,1.0296;.7074,-.6126,-.5542;-.766,1.4036,-.0924;-.6741,1.789,-1.1223;-.74,2.2833,.5759;-2.1154,.6947,.0691;-2.1837,.2757,1.0898;-2.1514,-.1647,-.6268;-3.3031,1.6181,-.2017;-3.1609,2.0964,-1.1886;-3.3026,2.4406,.5404;-4.6669,.9219,-.1832;-4.6846,.1412,-.9668;-5.4412,1.6573,-.4676;-5.0404,.2996,1.1613;-6.064,-.1123,1.1373;-4.36,-.5251,1.4355;-4.9998,1.0507,1.9712;.5109,-.5881,-1.8338;.8905,.4161,-2.1533;.4046,.5019,.2285;.6548,.4015,1.2909;3.363,1.8747,1.9576;3.1579,.8109,1.7449;3.5238,1.9669,3.0451;4.3101,2.1404,1.4544;2.2187,2.7774,1.499;1.2795,2.4561,1.9823;2.4027,3.8052,1.8585;2.0224,2.8448,-.0158;2.8839,3.3761,-.4687;1.1335,3.4427,-.2751;1.9588,1.5424,-.7864;1.5284,1.571,-1.9815;2.779,.8325,-.5456;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="0.1847946" y3="-5.52894854" z3="0.46297186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.70348638" y3="-5.35662443" z3="1.0964568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.69218041" y3="-6.43549334" z3="0.83450369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-0.17122291" y3="-5.7373496" z3="-0.56147537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="1.11846224" y3="-4.32183703" z3="0.48479988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="2.01513032" y3="-4.53531437" z3="-0.12632181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="1.48241592" y3="-4.1535489" z3="1.51577468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="0.45487021" y3="-3.04606394" z3="-0.03093931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.44362412" y3="-2.82335738" z3="0.57523691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="0.10450866" y3="-3.19860084" z3="-1.06745151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="1.39252688" y3="-1.83099827" z3="-0.00333457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="2.27973712" y3="-2.04142256" z3="-0.62774965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="1.73112086" y3="-1.64145487" z3="1.02963531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.70740173" y3="-0.61255302" z3="-0.55423085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.76603072" y3="1.40357159" z3="-0.09235903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.67414982" y3="1.78896166" z3="-1.12234331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.73996718" y3="2.28331965" z3="0.57592213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-2.11542517" y3="0.69465775" z3="0.06912988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.18372723" y3="0.27568382" z3="1.08983724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.15138569" y3="-0.16468516" z3="-0.62676218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-3.3031057" y3="1.61811466" z3="-0.2016685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-3.16088672" y3="2.09641632" z3="-1.18859884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.30261998" y3="2.4406205" z3="0.54037732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-4.66691962" y3="0.92190042" z3="-0.18320288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.68456984" y3="0.14119196" z3="-0.96680642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-5.44115421" y3="1.65728057" z3="-0.46757502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-5.04042135" y3="0.29962756" z3="1.16133772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-6.06399355" y3="-0.11234103" z3="1.13725302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-4.36002374" y3="-0.52513569" z3="1.4354737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-4.99977351" y3="1.05074724" z3="1.9711699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.51092524" y3="-0.58805515" z3="-1.83378761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="0.89053118" y3="0.41607153" z3="-2.1533069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.40457421" y3="0.50187094" z3="0.22848307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.65480467" y3="0.40153603" z3="1.29088659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="3.36296624" y3="1.87469014" z3="1.95757858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="3.15789043" y3="0.81086513" z3="1.74490554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="3.52380632" y3="1.96690349" z3="3.04508367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="4.31013384" y3="2.14044204" z3="1.45438652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="2.21867454" y3="2.77735455" z3="1.49897936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.27948409" y3="2.45613652" z3="1.98231221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="2.40265029" y3="3.80516071" z3="1.85854131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="2.0223669" y3="2.84478915" z3="-0.01582832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="2.88387696" y3="3.37605095" z3="-0.46870525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.13350211" y3="3.44269559" z3="-0.27514788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="1.95875759" y3="1.54241535" z3="-0.78644481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="1.52838818" y3="1.57096037" z3="-1.9814734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="2.77897758" y3="0.83247108" z3="-0.54557178">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:.1848,-5.5289,.463;-.7035,-5.3566,1.0965;.6922,-6.4355,.8345;-.1712,-5.7373,-.5615;1.1185,-4.3218,.4848;2.0151,-4.5353,-.1263;1.4824,-4.1535,1.5158;.4549,-3.0461,-.0309;-.4436,-2.8234,.5752;.1045,-3.1986,-1.0675;1.3925,-1.831,-.0033;2.2797,-2.0414,-.6277;1.7311,-1.6415,1.0296;.7074,-.6126,-.5542;-.766,1.4036,-.0924;-.6741,1.789,-1.1223;-.74,2.2833,.5759;-2.1154,.6947,.0691;-2.1837,.2757,1.0898;-2.1514,-.1647,-.6268;-3.3031,1.6181,-.2017;-3.1609,2.0964,-1.1886;-3.3026,2.4406,.5404;-4.6669,.9219,-.1832;-4.6846,.1412,-.9668;-5.4412,1.6573,-.4676;-5.0404,.2996,1.1613;-6.064,-.1123,1.1373;-4.36,-.5251,1.4355;-4.9998,1.0507,1.9712;.5109,-.5881,-1.8338;.8905,.4161,-2.1533;.4046,.5019,.2285;.6548,.4015,1.2909;3.363,1.8747,1.9576;3.1579,.8109,1.7449;3.5238,1.9669,3.0451;4.3101,2.1404,1.4544;2.2187,2.7774,1.499;1.2795,2.4561,1.9823;2.4027,3.8052,1.8585;2.0224,2.8448,-.0158;2.8839,3.3761,-.4687;1.1335,3.4427,-.2751;1.9588,1.5424,-.7864;1.5284,1.571,-1.9815;2.779,.8325,-.5456;</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">-739.264797473136</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429574593075</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.835222880061</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">0.447603773300</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451380511577</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813416961559</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">0.000054493109</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">0.000120744223</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379009349479</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885788123657</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">-739.264797473136</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429574593075</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.835222880061</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">0.447603773300</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451380511577</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813416961559</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">0.000054493109</scalar>
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                     <list cmlx:templateRef="entropy-rot"/>
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               </formula>
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