<?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:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        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="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="2">1 2</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="2">11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="2">5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="16">1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.139001"
                        y3="-0.209561"
                        z3="-0.013716"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.874851"
                        y3="-1.5800"
                        z3="-0.062227"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.451937"
                        y3="-2.055403"
                        z3="-0.080912"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.502097"
                        y3="-1.115233"
                        z3="-0.077003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.23129"
                        y3="0.253946"
                        z3="-0.029149"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.089303"
                        y3="0.716461"
                        z3="0.018563"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.378296"
                        y3="2.188215"
                        z3="0.035181"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.171518"
                        y3="0.131881"
                        z3="-0.003109"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.702996"
                        y3="-2.285603"
                        z3="-0.08913"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.492212"
                        y3="2.558898"
                        z3="-0.98811"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.296641"
                        y3="2.398559"
                        z3="0.593428"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.43141"
                        y3="2.740902"
                        z3="0.523202"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.059457"
                        y3="0.958856"
                        z3="-0.030878"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.602103"
                        y3="-2.797073"
                        z3="0.753517"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.534638"
                        y3="-1.457065"
                        z3="-0.114952"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.613306"
                        y3="-2.902927"
                        z3="-0.790813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
               </bondArray>
               <formula concise="C7H9">
                  <atomArray count="7 9" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C7H9/c1-7-5-3-2-4-6-7/h3-6H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,3,2,4,1,5,6/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:16nC3C3CC3C3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s2;s7;s7;s7;s5;s3;s4;s3;/rC:1.139,-.2096,-.0137;.8749,-1.58,-.0622;-.4519,-2.0554,-.0809;-1.5021,-1.1152,-.077;-1.2313,.2539,-.0291;.0893,.7165,.0186;.3783,2.1882,.0352;2.1715,.1319,-.0031;1.703,-2.2856,-.0891;.4922,2.5589,-.9881;1.2966,2.3986,.5934;-.4314,2.7409,.5232;-2.0595,.9589,-.0309;-.6021,-2.7971,.7535;-2.5346,-1.4571,-.115;-.6133,-2.9029,-.7908;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">T-p_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">343</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">279.2716355796 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.300e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.017 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.009 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.028 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">T-p_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">343</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">278.8217167823 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.401e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.017 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.008 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.026 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 VeryTightOpt defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 400</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># Recalc_Hess 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">method</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Z_tol 1e-10</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.157249"
                              y3="-0.227837"
                              z3="-0.011635"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.907144"
                              y3="-1.559477"
                              z3="-0.06186"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.453761"
                              y3="-2.065108"
                              z3="-0.077557"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.524575"
                              y3="-1.084748"
                              z3="-0.077141"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.256017"
                              y3="0.243522"
                              z3="-0.02721"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.084677"
                              y3="0.696303"
                              z3="0.018895"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.370944"
                              y3="2.155068"
                              z3="0.04627"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.176226"
                              y3="0.139339"
                              z3="0.005264"/>
                        <atom elementType="H"
                              id="a9"
                              x3="1.726605"
                              y3="-2.269919"
                              z3="-0.088138"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.48318"
                              y3="2.507134"
                              z3="-0.985455"/>
                        <atom elementType="H"
                              id="a11"
                              x3="1.297925"
                              y3="2.367284"
                              z3="0.57974"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.442193"
                              y3="2.713211"
                              z3="0.510344"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.06222"
                              y3="0.966928"
                              z3="-0.022269"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.59313"
                              y3="-2.750315"
                              z3="0.784319"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.550737"
                              y3="-1.434775"
                              z3="-0.114644"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.602736"
                              y3="-2.851756"
                              z3="-0.835031"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                     </bondArray>
                     <formula concise="C7H9">
                        <atomArray count="7 9" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H9/c1-7-5-3-2-4-6-7/h3-6H,2H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,3,2,4,1,5,6/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:16nC3C3CC3C3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s2;s7;s7;s7;s5;s3;s4;s3;/rC:1.1572,-.2278,-.0116;.9071,-1.5595,-.0619;-.4538,-2.0651,-.0776;-1.5246,-1.0847,-.0771;-1.256,.2435,-.0272;.0847,.6963,.0189;.3709,2.1551,.0463;2.1762,.1393,.0053;1.7266,-2.2699,-.0881;.4832,2.5071,-.9855;1.2979,2.3673,.5797;-.4422,2.7132,.5103;-2.0622,.9669,-.0223;-.5931,-2.7503,.7843;-2.5507,-1.4348,-.1146;-.6027,-2.8518,-.835;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.160061"
                              y3="-0.231233"
                              z3="-0.009252"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.91044"
                              y3="-1.562236"
                              z3="-0.058159"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.458715"
                              y3="-2.090451"
                              z3="-0.067119"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.528848"
                              y3="-1.086377"
                              z3="-0.073927"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.260473"
                              y3="0.241137"
                              z3="-0.024816"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.083752"
                              y3="0.693413"
                              z3="0.016348"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.36903"
                              y3="2.148552"
                              z3="0.051895"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.175521"
                              y3="0.144214"
                              z3="0.012898"/>
                        <atom elementType="H"
                              id="a9"
                              x3="1.728426"
                              y3="-2.274474"
                              z3="-0.077747"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.479539"
                              y3="2.489105"
                              z3="-0.985818"/>
                        <atom elementType="H"
                              id="a11"
                              x3="1.305633"
                              y3="2.363398"
                              z3="0.565281"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.448579"
                              y3="2.712889"
                              z3="0.497889"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.060541"
                              y3="0.970714"
                              z3="-0.014412"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.591332"
                              y3="-2.73954"
                              z3="0.814147"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.554307"
                              y3="-1.438826"
                              z3="-0.105521"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.591025"
                              y3="-2.795428"
                              z3="-0.897796"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                     </bondArray>
                     <formula concise="C7H9">
                        <atomArray count="7 9" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H9/c1-7-5-3-2-4-6-7/h3-6H,2H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,3,2,4,1,5,6/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:16nC3C3CC3C3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s2;s7;s7;s7;s5;s3;s4;s3;/rC:1.1601,-.2312,-.0093;.9104,-1.5622,-.0582;-.4587,-2.0905,-.0671;-1.5288,-1.0864,-.0739;-1.2605,.2411,-.0248;.0838,.6934,.0163;.369,2.1486,.0519;2.1755,.1442,.0129;1.7284,-2.2745,-.0777;.4795,2.4891,-.9858;1.3056,2.3634,.5653;-.4486,2.7129,.4979;-2.0605,.9707,-.0144;-.5913,-2.7395,.8141;-2.5543,-1.4388,-.1055;-.591,-2.7954,-.8978;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.161063"
                              y3="-0.231482"
                              z3="0.00144"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.912687"
                              y3="-1.562181"
                              z3="-0.045948"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.458214"
                              y3="-2.087815"
                              z3="-0.071169"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.530771"
                              y3="-1.085008"
                              z3="-0.064403"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.261035"
                              y3="0.241639"
                              z3="-0.016599"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.084091"
                              y3="0.693219"
                              z3="0.019124"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.369349"
                              y3="2.148602"
                              z3="0.044154"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.176064"
                              y3="0.144879"
                              z3="0.028587"/>
                        <atom elementType="H"
                              id="a9"
                              x3="1.729724"
                              y3="-2.275562"
                              z3="-0.05869"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.468966"
                              y3="2.481084"
                              z3="-0.997636"/>
                        <atom elementType="H"
                              id="a11"
                              x3="1.311584"
                              y3="2.368294"
                              z3="0.544771"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.445528"
                              y3="2.716239"
                              z3="0.49119"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.060191"
                              y3="0.972173"
                              z3="-0.002453"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.597936"
                              y3="-2.768983"
                              z3="0.787058"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.555934"
                              y3="-1.438552"
                              z3="-0.090671"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.58534"
                              y3="-2.771691"
                              z3="-0.924863"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                     </bondArray>
                     <formula concise="C7H9">
                        <atomArray count="7 9" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H9/c1-7-5-3-2-4-6-7/h3-6H,2H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,3,2,4,1,5,6/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:16nC3C3CC3C3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s2;s7;s7;s7;s5;s3;s4;s3;/rC:1.1611,-.2315,.0014;.9127,-1.5622,-.0459;-.4582,-2.0878,-.0712;-1.5308,-1.085,-.0644;-1.261,.2416,-.0166;.0841,.6932,.0191;.3693,2.1486,.0442;2.1761,.1449,.0286;1.7297,-2.2756,-.0587;.469,2.4811,-.9976;1.3116,2.3683,.5448;-.4455,2.7162,.4912;-2.0602,.9722,-.0025;-.5979,-2.769,.7871;-2.5559,-1.4386,-.0907;-.5853,-2.7717,-.9249;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.161265"
                              y3="-0.231647"
                              z3="0.007623"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.912895"
                              y3="-1.56254"
                              z3="-0.035714"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.458258"
                              y3="-2.087808"
                              z3="-0.068456"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.530966"
                              y3="-1.084805"
                              z3="-0.056474"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.260663"
                              y3="0.241867"
                              z3="-0.012656"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.084576"
                              y3="0.693386"
                              z3="0.02103"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.369648"
                              y3="2.148827"
                              z3="0.038436"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.176378"
                              y3="0.144375"
                              z3="0.036615"/>
                        <atom elementType="H"
                              id="a9"
                              x3="1.729908"
                              y3="-2.276058"
                              z3="-0.043434"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.458922"
                              y3="2.477154"
                              z3="-1.00574"/>
                        <atom elementType="H"
                              id="a11"
                              x3="1.316274"
                              y3="2.371814"
                              z3="0.529326"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.441807"
                              y3="2.718185"
                              z3="0.489862"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.059807"
                              y3="0.972494"
                              z3="0.001374"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.603691"
                              y3="-2.794744"
                              z3="0.765688"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.556313"
                              y3="-1.438091"
                              z3="-0.079794"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.57978"
                              y3="-2.747556"
                              z3="-0.943795"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                     </bondArray>
                     <formula concise="C7H9">
                        <atomArray count="7 9" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H9/c1-7-5-3-2-4-6-7/h3-6H,2H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,3,2,4,1,5,6/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:16nC3C3CC3C3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s2;s7;s7;s7;s5;s3;s4;s3;/rC:1.1613,-.2316,.0076;.9129,-1.5625,-.0357;-.4583,-2.0878,-.0685;-1.531,-1.0848,-.0565;-1.2607,.2419,-.0127;.0846,.6934,.021;.3696,2.1488,.0384;2.1764,.1444,.0366;1.7299,-2.2761,-.0434;.4589,2.4772,-1.0057;1.3163,2.3718,.5293;-.4418,2.7182,.4899;-2.0598,.9725,.0014;-.6037,-2.7947,.7657;-2.5563,-1.4381,-.0798;-.5798,-2.7476,-.9438;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.161263"
                              y3="-0.231834"
                              z3="0.010048"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.912561"
                              y3="-1.562845"
                              z3="-0.032059"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.458295"
                              y3="-2.087954"
                              z3="-0.06861"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.530702"
                              y3="-1.084994"
                              z3="-0.053956"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.260379"
                              y3="0.241822"
                              z3="-0.011349"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.08482"
                              y3="0.693359"
                              z3="0.021566"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.369756"
                              y3="2.148852"
                              z3="0.036282"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.17647"
                              y3="0.143851"
                              z3="0.039727"/>
                        <atom elementType="H"
                              id="a9"
                              x3="1.729596"
                              y3="-2.276364"
                              z3="-0.038856"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.454088"
                              y3="2.47658"
                              z3="-1.008427"/>
                        <atom elementType="H"
                              id="a11"
                              x3="1.318139"
                              y3="2.372588"
                              z3="0.523365"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.439855"
                              y3="2.718158"
                              z3="0.491113"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.0596"
                              y3="0.972371"
                              z3="0.002302"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.605163"
                              y3="-2.800279"
                              z3="0.759742"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.556126"
                              y3="-1.438064"
                              z3="-0.077424"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.577991"
                              y3="-2.740392"
                              z3="-0.949573"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                     </bondArray>
                     <formula concise="C7H9">
                        <atomArray count="7 9" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H9/c1-7-5-3-2-4-6-7/h3-6H,2H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,3,2,4,1,5,6/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:16nC3C3CC3C3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s2;s7;s7;s7;s5;s3;s4;s3;/rC:1.1613,-.2318,.01;.9126,-1.5628,-.0321;-.4583,-2.088,-.0686;-1.5307,-1.085,-.054;-1.2604,.2418,-.0113;.0848,.6934,.0216;.3698,2.1489,.0363;2.1765,.1439,.0397;1.7296,-2.2764,-.0389;.4541,2.4766,-1.0084;1.3181,2.3726,.5234;-.4399,2.7182,.4911;-2.0596,.9724,.0023;-.6052,-2.8003,.7597;-2.5561,-1.4381,-.0774;-.578,-2.7404,-.9496;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.161308"
                              y3="-0.2319"
                              z3="0.009649"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.912483"
                              y3="-1.562898"
                              z3="-0.031936"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.458305"
                              y3="-2.087947"
                              z3="-0.067888"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.530599"
                              y3="-1.084987"
                              z3="-0.054308"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.260281"
                              y3="0.241827"
                              z3="-0.012212"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.084919"
                              y3="0.693327"
                              z3="0.021216"/>
                        <atom elementType="C"
                              id="a7"
                              x3="0.369783"
                              y3="2.148825"
                              z3="0.036549"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.176531"
                              y3="0.143733"
                              z3="0.039183"/>
                        <atom elementType="H"
                              id="a9"
                              x3="1.729489"
                              y3="-2.276449"
                              z3="-0.038509"/>
                        <atom elementType="H"
                              id="a10"
                              x3="0.452333"
                              y3="2.477545"
                              z3="-1.007962"/>
                        <atom elementType="H"
                              id="a11"
                              x3="1.318791"
                              y3="2.372285"
                              z3="0.522502"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.439205"
                              y3="2.717553"
                              z3="0.493216"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.059474"
                              y3="0.972412"
                              z3="0.000875"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.605328"
                              y3="-2.80015"
                              z3="0.760496"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.556029"
                              y3="-1.438018"
                              z3="-0.077984"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-0.577837"
                              y3="-2.740303"
                              z3="-0.948996"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a16" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                     </bondArray>
                     <formula concise="C7H9">
                        <atomArray count="7 9" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H9/c1-7-5-3-2-4-6-7/h3-6H,2H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,3,2,4,1,5,6/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:16nC3C3CC3C3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s2;s7;s7;s7;s5;s3;s4;s3;/rC:1.1613,-.2319,.0096;.9125,-1.5629,-.0319;-.4583,-2.0879,-.0679;-1.5306,-1.085,-.0543;-1.2603,.2418,-.0122;.0849,.6933,.0212;.3698,2.1488,.0365;2.1765,.1437,.0392;1.7295,-2.2764,-.0385;.4523,2.4775,-1.008;1.3188,2.3723,.5225;-.4392,2.7176,.4932;-2.0595,.9724,.0009;-.6053,-2.8001,.7605;-2.556,-1.438,-.078;-.5778,-2.7403,-.949;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-272.105820987317</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-272.115414561434</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-272.116862766329</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-272.116930186398</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-272.116949482407</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-272.116951130404</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-272.116951271599</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="16">0.045251 0.135719 -0.026374 0.136156 0.045091 0.033167 0.068749 0.044753 0.051417 0.050069 0.040524 0.039723 0.044551 0.127333 0.051462 0.112409</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="16">6.1203 6.0236 6.0665 6.0232 6.1203 5.8982 6.2054 0.8309 0.8123 0.8533 0.8740 0.8758 0.8314 0.8279 0.8122 0.8246</array>
                     <array dataType="xsd:double" dictRef="o:za" size="16">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="16">-0.1203 -0.0236 -0.0665 -0.0232 -0.1203 0.1018 -0.2054 0.1691 0.1877 0.1467 0.1260 0.1242 0.1686 0.1721 0.1878 0.1754</array>
                     <array dataType="xsd:double" dictRef="o:va" size="16">3.9299 3.9115 4.0309 3.9119 3.9308 3.7786 3.9000 0.9956 0.9805 0.9946 0.9987 0.9996 0.9959 0.9958 0.9804 0.9948</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="16">3.9299 3.9115 4.0309 3.9119 3.9308 3.7786 3.9000 0.9956 0.9805 0.9946 0.9987 0.9996 0.9959 0.9958 0.9804 0.9948</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="16">0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="16">1.5910 1.2925 0.9505 1.1121 0.9405 1.1128 0.8511 0.8829 1.5904 0.9404 1.2928 0.9506 0.9715 0.9450 0.9795 0.9821</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="16">0 1 0 5 0 7 1 2 1 8 2 3 2 13 2 15 3 4 3 14 4 5 4 12 5 6 6 9 6 10 6 11</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="16">-0.120350 -0.023626 -0.066495 -0.023179 -0.120263 0.101767 -0.205387 0.169146 0.187662 0.146680 0.126008 0.124168 0.168610 0.172082 0.187752 0.175423</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="42">122.17 172.65 362.60 379.04 382.72 504.63 530.54 619.48 741.80 792.89 841.13 883.63 982.37 1005.66 1040.22 1060.49 1069.52 1075.54 1077.82 1144.64 1172.32 1176.75 1230.27 1245.64 1364.66 1417.50 1428.04 1450.06 1508.76 1533.16 1549.16 1622.46 1664.29 2816.34 2912.39 3045.51 3121.49 3130.37 3181.50 3181.67 3191.62 3193.47</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="42">0.000185 0.001887 0.000011 0.001033 0.000002 0.000166 0.003271 0.000811 0.001211 0.000619 0.000071 0.001721 0.002264 0.000326 0.000029 0.000965 0.000121 0.000507 0.000430 0.000620 0.000343 0.013594 0.000207 0.003524 0.002062 0.001062 0.004386 0.002058 0.000479 0.000322 0.001914 0.006959 0.000390 0.000824 0.001242 0.000175 0.000022 0.000212 0.000009 0.000044 0.000113 0.000013</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="42">0.013006 -0.002464 0.003165 -0.000821 -0.006847 -0.042886 0.003250 -0.000226 0.000209 0.000927 0.005648 0.031623 0.001196 -0.000278 -0.000588 0.001160 0.005540 -0.011587 0.002067 0.008694 -0.056494 0.027956 -0.005416 0.000173 0.000610 0.001745 -0.034756 -0.004856 -0.024392 0.000570 -0.008243 0.001667 -0.000163 0.001735 0.009964 0.040235 -0.008837 -0.046524 0.004628 0.017547 -0.004300 0.000190 0.005369 -0.000053 -0.000632 -0.004739 -0.021847 0.021578 0.001334 0.006427 -0.008818 0.003546 0.011850 -0.018810 -0.020374 0.003588 -0.001441 0.024363 -0.005171 0.000139 0.018302 -0.002764 0.000077 0.022331 0.114428 -0.001330 -0.002488 -0.014108 0.001488 0.011831 0.058093 -0.003110 0.044721 -0.007870 0.000291 0.006393 0.030443 -0.009730 -0.065183 0.011702 0.000119 -0.044294 0.009663 -0.001661 0.003710 0.010602 -0.018778 0.017504 -0.003874 0.000497 0.008488 0.042855 0.002235 0.015929 0.081837 0.002829 -0.019380 0.003742 -0.000114 -0.003879 -0.019216 0.020968 -0.006530 -0.033721 -0.007885 -0.002770 -0.012495 0.003396 0.004267 -0.001859 -0.000099 0.002615 0.013791 -0.003852 0.002590 -0.001616 -0.000023 0.001767 0.006402 0.000208 0.010438 -0.002085 0.000061 0.000828 0.003500 0.000363</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="343">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="343">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="343"
                            units="nonsi:electronvolt">-286.2557 -285.8993 -285.8952 -285.3624 -284.9741 -284.9732 -284.0100 -33.0305 -30.6341 -29.5593 -27.6646 -25.5298 -24.9515 -22.8529 -21.2934 -20.9787 -20.4293 -19.9201 -19.6116 -19.1535 -18.1647 -17.5816 -17.4324 -16.2152 -15.0431 -5.9437 -3.4709 -1.3438 -0.5734 -0.2977 0.0281 0.1048 0.7799 0.9135 1.2885 1.3544 1.7193 2.0313 2.5107 2.8513 3.1152 3.7221 3.8070 3.8245 4.2965 4.4383 4.6309 5.2832 5.6197 5.9117 5.9767 6.4709 6.8516 7.1372 7.6353 7.6619 7.9744 8.3850 8.6197 9.0183 9.2964 9.3795 9.7298 9.8934 10.1188 10.2942 10.6604 10.9360 11.4282 11.8225 11.8817 11.9766 12.9695 13.0292 13.3110 14.1017 14.7617 14.9527 15.3612 15.7820 16.3306 16.6049 16.9965 17.8671 18.0417 18.7925 19.7199 20.5155 20.8534 20.9484 21.0186 22.0857 22.1613 22.6442 22.9584 23.5134 24.0773 24.4473 24.6916 25.2145 25.3469 26.0127 26.0607 26.5352 27.1098 27.9236 28.3635 28.6568 28.8418 28.9176 29.5220 29.9439 30.6358 30.6771 30.7730 31.1186 32.3866 32.6204 33.0458 33.4775 33.8389 34.6037 34.7003 34.9834 35.0925 35.6928 35.7228 36.3309 36.8637 37.4598 37.6180 37.8148 38.5789 38.8187 39.4210 39.4691 40.1388 40.2033 41.1362 41.2819 41.4869 42.0944 42.5550 42.7430 43.8706 45.0195 46.2240 46.8778 47.5624 48.7976 49.7391 49.9258 50.6747 50.7459 52.2095 52.2562 53.9407 54.2185 54.4525 56.7123 57.9758 58.4427 59.3049 60.9492 61.2034 62.3571 62.6330 63.3093 63.5607 64.3789 66.2092 67.0647 67.9961 68.0540 68.7966 69.2220 70.4637 71.7939 71.9134 72.2428 72.2708 72.7145 73.6459 73.6655 73.8434 74.0217 74.8051 75.1742 75.5085 75.9371 76.0182 76.9329 77.3735 77.7372 78.1778 79.4029 79.6419 80.0100 80.1841 80.3926 80.6613 80.8630 81.1866 81.7662 81.8584 82.3689 83.2461 83.4595 83.6344 83.6624 83.9335 84.1231 85.0307 85.4789 85.8406 86.9085 87.6792 87.7348 88.0022 88.7457 89.2469 89.3951 89.6553 90.1162 90.6423 91.0375 91.5353 93.0344 93.1470 93.2311 93.4156 93.9266 94.3496 94.7719 94.9156 95.0889 96.2493 96.3702 96.9023 97.1502 97.3750 98.5256 98.6027 98.7790 99.6581 100.3900 100.8348 101.3332 101.6893 102.6571 103.5994 103.9524 104.1163 104.6272 104.9408 105.4228 105.5453 105.6165 106.0897 106.4549 106.9690 107.1765 107.2416 108.3122 108.9043 109.9688 110.1527 110.4044 111.3020 111.3714 111.8130 111.9516 112.0342 112.4078 113.0395 113.4303 114.3117 114.7149 115.2015 115.5636 116.2167 116.2840 116.3782 118.1644 119.9171 120.0396 121.1553 121.6520 122.3180 122.6676 123.9205 124.3081 125.1216 125.2704 125.5685 126.4491 126.6953 126.7881 128.2816 128.5681 129.4081 129.8473 131.8141 131.8642 132.3897 132.7589 133.6224 134.1653 136.1983 137.6595 138.4879 138.9994 140.0600 140.5565 140.8819 142.0284 143.2167 143.4928 143.7787 144.0369 145.0391 145.7796 145.9016 146.1394 148.1091 149.0828 151.6770 152.1921 152.4240 153.0828 153.5378 155.4685 157.7796 158.5276 165.7923 174.1423 612.3619 625.9959 626.3544 629.6426 632.9623 640.1972 648.8558</array>
                  </list>
               </module>
               <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                  <array dataType="xsd:double" dictRef="cc:frequency" size="48">0.00 0.00 0.00 0.00 0.00 0.00 122.17 172.65 362.60 379.04 382.72 504.63 530.54 619.48 741.80 792.89 841.13 883.63 982.37 1005.66 1040.22 1060.49 1069.52 1075.54 1077.82 1144.64 1172.32 1176.75 1230.27 1245.64 1364.66 1417.50 1428.04 1450.06 1508.76 1533.16 1549.16 1622.46 1664.29 2816.34 2912.39 3045.51 3121.49 3130.37 3181.50 3181.67 3191.62 3193.47</array>
                  <matrix cols="48"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="48">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006738 0.007558 -0.026121 0.002137 0.008316 -0.023817 0.004333 -0.000920 0.002334 -0.001463 -0.008512 0.024158 -0.009369 -0.004323 0.021870 -0.013432 0.002684 -0.002635 0.010498 -0.002081 0.001960 -0.008614 0.015158 -0.042665 0.005910 0.013398 -0.038083 0.633602 -0.117213 0.030338 -0.263217 -0.016544 0.473109 -0.199988 0.100321 -0.479315 -0.014076 -0.010488 0.034971 0.022049 -0.001965 0.004507 -0.000053 -0.014687 0.039414 -0.008389 -0.000414 0.004537 -0.001431 -0.003625 0.171933 0.000210 0.000884 0.032281 0.002479 0.005337 -0.196216 -0.000389 0.000205 0.033834 -0.002992 -0.003844 0.173441 -0.000973 0.000276 0.069200 0.002605 0.004162 -0.192666 -0.001267 -0.007393 0.261190 0.001461 0.003187 0.007941 -0.014384 -0.198668 -0.267994 0.015027 0.102588 -0.250988 0.011570 0.096651 -0.284537 -0.006102 -0.007566 0.263615 -0.041706 -0.230476 -0.405370 -0.000231 0.002121 0.010438 0.041475 0.199105 -0.428232 -0.110458 0.086094 -0.000725 0.020595 0.083292 0.011017 0.062257 -0.011369 0.000816 -0.012511 -0.083753 -0.014637 -0.135338 -0.037485 0.000433 -0.145240 0.027660 0.001533 0.229849 -0.046412 0.001096 -0.142634 0.178807 -0.001840 0.082241 0.155842 0.023834 0.241510 -0.067578 -0.005459 0.375467 -0.389041 -0.111038 0.487341 0.231280 0.115137 -0.198796 -0.109625 0.000264 0.092678 -0.010075 0.007523 0.017772 -0.174856 -0.030856 0.126922 -0.029561 0.008006 0.000213 -0.002565 0.064594 0.001682 0.002874 -0.110518 -0.000168 0.002117 -0.002217 0.000990 0.004466 -0.106357 0.000672 -0.001291 0.060857 -0.000752 -0.006904 0.123961 -0.003069 -0.005526 -0.045937 0.000009 -0.001497 0.053544 0.001007 0.006579 -0.232060 -0.033789 -0.189156 -0.117170 0.014341 0.086327 -0.111510 0.005420 0.072102 -0.122439 0.002691 0.001040 0.046846 0.088501 0.458699 0.430600 0.003727 0.008782 -0.221699 -0.076771 -0.361499 0.459980 -0.007123 -0.003715 0.206086 0.001121 0.007970 -0.181829 0.003197 -0.000547 0.000272 -0.004180 -0.007298 0.185367 -0.002668 0.005683 -0.208759 -0.005913 0.001156 -0.001795 0.010643 -0.002148 0.001130 -0.008768 -0.005336 0.393143 0.005344 0.023090 -0.460699 0.000864 0.001066 0.001100 0.010581 -0.008616 0.001638 0.012434 0.002718 0.000713 -0.001183 0.007363 -0.394921 0.242678 -0.055975 -0.006133 -0.009310 -0.022330 0.468926 -0.193975 0.044914 -0.009397 0.133560 0.018062 -0.022719 0.130923 0.073413 0.004123 0.053793 0.279155 0.042346 -0.093306 0.118538 0.002586 -0.114246 0.067386 -0.023793 -0.040092 -0.208485 0.046124 -0.067592 -0.333341 -0.002493 0.069851 0.207242 -0.073968 0.019486 -0.055398 -0.035872 -0.086526 -0.447486 -0.048551 -0.053154 -0.278659 -0.053562 -0.061676 -0.283298 -0.057571 0.017304 0.219139 -0.073065 0.025668 0.134713 -0.097738 -0.038690 -0.041143 -0.036458 0.071512 0.369402 -0.073411 -0.015441 0.003990 -0.060541 -0.017753 0.000038 -0.026291 -0.009165 -0.042269 0.136785 0.016773 -0.006646 -0.026179 0.016786 -0.002279 -0.059640 0.002534 0.019900 0.218517 0.005733 0.030281 -0.009486 -0.008796 -0.005874 -0.327014 -0.000794 0.028213 -0.255378 -0.051172 -0.292604 -0.136949 0.043355 0.180718 -0.132430 0.021714 0.167250 -0.142833 0.010339 -0.009558 -0.324127 -0.077687 -0.403641 -0.219664 0.014265 0.025379 -0.254863 0.055129 0.274200 -0.270134 0.241511 0.206279 0.010062 -0.197737 0.288395 0.006132 -0.137290 0.026872 -0.000776 -0.291780 -0.192679 -0.009279 0.146070 -0.282144 -0.007498 0.160373 -0.031420 0.000889 0.044507 -0.008620 0.000274 0.298199 0.040925 0.007217 -0.305780 0.163672 0.012535 0.035687 -0.005633 0.000313 0.045064 0.014329 -0.006421 0.035342 -0.031242 0.007270 0.260961 -0.150108 -0.003684 0.183922 -0.036018 0.001119 -0.344796 -0.036469 -0.017199 0.200653 -0.039097 0.001179 0.014434 -0.011748 0.126397 0.013604 -0.002816 -0.084470 0.000140 0.005930 0.179572 -0.012603 0.002339 -0.084071 -0.019707 -0.004968 0.126059 -0.000576 -0.007721 -0.144836 0.002788 0.011138 -0.053070 0.010042 0.006402 0.009574 0.002394 -0.002340 -0.483849 0.078703 0.422949 0.112538 -0.053370 -0.173559 0.118651 -0.010837 -0.160268 0.128712 -0.007334 0.009907 0.004161 -0.045554 -0.242681 -0.068437 0.002829 -0.002643 -0.488245 0.045999 0.235727 -0.114562 0.120352 -0.112024 -0.018125 0.167446 -0.179325 0.015181 0.039222 0.198142 -0.024201 -0.223274 -0.103445 0.012838 -0.155363 -0.058315 -0.019811 -0.009304 -0.045746 0.054659 0.057275 0.278568 -0.009096 0.102576 -0.035353 -0.105972 -0.015475 -0.404335 0.000464 0.056601 0.309932 0.005382 0.035312 0.306843 0.026702 0.074646 0.286066 0.024446 -0.109733 0.005074 -0.108025 0.022595 0.103511 -0.088346 -0.137849 -0.382442 -0.001035 0.014794 0.074575 0.110012 0.001934 -0.001454 0.050655 0.001933 0.001298 0.067127 -0.000104 0.000024 0.000773 0.001816 -0.002154 -0.067986 0.002577 0.000481 -0.050008 -0.001127 0.000212 -0.000994 0.004825 -0.000775 0.000504 0.000201 0.019361 -0.379481 0.006175 0.027943 -0.512477 -0.011346 0.001997 -0.000420 -0.005604 0.014103 0.010021 -0.010303 -0.010059 -0.011999 -0.012267 -0.016965 0.383580 -0.328359 0.063133 -0.002321 -0.010965 -0.027093 0.511321 0.231223 -0.044195 0.000920 0.017488 -0.004235 -0.032905 0.011663 -0.005755 -0.088275 -0.001970 -0.006275 0.111932 -0.011877 -0.001084 -0.087772 -0.017209 0.002488 -0.032337 0.001307 0.006305 -0.015609 0.002834 0.017029 0.034081 0.019737 -0.029330 0.583272 0.004588 -0.028610 0.259719 -0.042368 -0.227165 -0.065985 0.048465 0.124590 -0.086557 0.000424 0.122378 -0.094426 -0.036250 -0.018010 0.581254 -0.026857 -0.147471 -0.041485 -0.017956 -0.023363 0.254251 0.023563 0.126015 -0.068778 -0.316298 -0.104273 -0.013412 -0.105504 -0.002969 -0.016708 0.080100 0.402428 0.034243 0.093840 -0.043998 -0.015765 0.249068 -0.212275 -0.010176 0.005991 0.021922 0.019249 0.003737 -0.010111 -0.018538 -0.293990 -0.238579 0.083268 -0.209539 -0.096310 0.020015 -0.001528 0.043312 0.006163 -0.019599 -0.034635 0.028419 -0.018102 -0.075880 0.020041 0.177833 -0.325856 0.092293 0.027707 0.075196 -0.246261 0.156611 -0.176111 0.020674 0.050301 0.224450 0.226893 -0.073448 -0.030971 0.013034 -0.038304 0.032721 0.001633 0.049857 -0.014526 0.000206 -0.047874 -0.013743 -0.002376 -0.059524 0.061565 -0.014085 0.052778 -0.012483 0.000747 0.114552 -0.023844 0.000473 -0.060836 -0.086095 -0.129803 0.014410 0.098339 0.052541 -0.221491 0.066393 -0.004062 -0.079951 0.509926 0.110182 -0.255713 -0.459699 -0.109388 -0.025039 0.113128 0.130267 0.436582 -0.087726 0.004629 -0.025510 -0.088676 -0.049512 0.240946 -0.050330 -0.000479 0.013538 0.001430 0.086441 0.001612 -0.012923 -0.027888 -0.008709 0.002808 -0.000432 0.006436 0.010816 0.029548 0.012484 -0.008001 -0.084868 -0.010506 0.003160 -0.003281 -0.030576 0.006513 0.002595 0.013184 0.028619 -0.541903 -0.028318 -0.060666 0.268053 0.050699 -0.027068 -0.001043 0.020402 -0.136652 -0.028090 0.065989 0.133518 0.018687 -0.008721 -0.034560 0.537595 0.338838 -0.064308 0.002531 0.001611 0.062701 -0.279476 -0.266358 0.053103 -0.001558 -0.041098 0.028815 -0.000717 0.058225 -0.015854 -0.062462 -0.007352 -0.030062 0.022108 -0.056979 0.007431 -0.061269 0.049920 0.008348 -0.005316 -0.005204 -0.017665 0.133599 -0.001985 -0.014508 -0.122167 -0.092127 0.179489 -0.060265 0.149597 0.067379 0.402770 0.101577 0.511542 0.096710 -0.126925 -0.234748 0.182718 0.031142 -0.234727 0.199170 0.149112 0.121705 -0.031114 -0.022003 -0.095294 -0.043533 -0.115825 0.122950 0.387565 -0.021249 -0.039163 0.012557 -0.121599 0.034904 -0.004100 0.163001 -0.069643 0.035805 -0.005565 -0.029912 -0.011466 -0.177992 -0.003005 0.033205 0.125740 -0.012997 -0.000853 0.009761 0.046826 -0.069551 -0.004566 -0.021487 0.061097 -0.214988 0.301293 0.081220 0.376683 0.172815 -0.234961 -0.060059 -0.300769 -0.053113 0.057777 0.077461 -0.089523 -0.025905 0.078213 -0.098598 0.312238 0.199737 0.076527 -0.013421 -0.074252 -0.031724 -0.281628 0.301308 -0.235638 -0.017001 -0.096706 0.059891 -0.010935 -0.012321 0.093261 0.006858 -0.003212 -0.079046 0.004794 0.007317 0.024566 -0.012183 0.000439 -0.082235 0.005035 -0.007516 0.096595 0.005272 0.018289 -0.089896 -0.004769 0.003199 0.068636 -0.005694 -0.010252 -0.451940 0.012315 -0.015654 0.421819 -0.051243 -0.304324 -0.057936 0.072038 0.105810 -0.106876 -0.010988 0.139072 -0.107138 0.023698 0.014045 -0.466218 0.023018 -0.031692 -0.022798 -0.030129 -0.003798 0.436182 0.037616 0.032978 -0.024993 0.015490 0.062252 0.018385 0.046817 -0.005165 -0.027202 -0.056056 0.010720 0.000581 0.046113 -0.012302 0.021359 -0.009173 -0.063553 -0.008837 -0.014917 0.002402 -0.006480 0.089278 -0.017641 0.005782 -0.046412 0.260005 -0.074929 0.085594 0.029728 0.120775 -0.170228 0.024243 -0.008564 -0.037693 0.336811 0.074521 -0.156126 -0.287812 -0.089277 -0.139898 -0.220610 0.030373 -0.513241 0.098608 -0.004145 0.069658 -0.060730 -0.087489 -0.492365 0.097227 -0.004018 0.015138 0.056477 -0.028890 0.002895 -0.063474 0.075903 -0.027537 0.005244 -0.000157 0.028404 0.057771 -0.075916 -0.007479 -0.057812 0.029110 -0.017898 0.002391 -0.000151 0.022086 -0.004071 0.000150 -0.058913 0.284970 0.091917 -0.175938 -0.270881 -0.248943 -0.036336 0.009848 -0.001267 -0.006685 0.053080 0.024416 -0.023279 -0.047885 -0.023696 -0.158378 -0.239403 -0.093509 0.599259 -0.117383 0.003647 -0.062798 0.317902 0.248333 -0.262939 0.051140 -0.001488 0.007354 0.029813 0.020073 -0.007301 -0.046735 -0.063359 0.000228 -0.000445 0.000028 0.010548 0.047296 0.063514 -0.004076 -0.031776 -0.020014 -0.015626 0.001650 -0.000378 0.014095 -0.002108 0.000369 -0.059698 0.238855 -0.022368 -0.218417 -0.309068 0.153649 -0.024232 0.005748 -0.001054 -0.004588 0.038699 0.015439 -0.016646 -0.032654 -0.015623 -0.144033 -0.198634 0.020635 -0.192192 0.041487 0.002092 -0.084803 0.372815 -0.155732 0.682388 -0.129788 0.000187 -0.025247 -0.073665 -0.006228 0.027591 0.044750 0.005261 -0.006415 -0.032670 0.002883 -0.008880 0.051177 0.003870 -0.004548 -0.077485 -0.005716 -0.010289 -0.054311 0.004679 0.007757 0.040159 -0.001619 -0.001908 -0.160130 -0.005651 0.189777 0.234876 0.021079 0.013358 0.063369 0.005159 0.010282 0.039271 -0.001496 0.005931 0.040140 -0.000281 -0.056356 -0.145917 -0.006379 0.087304 0.452797 0.383025 -0.085612 0.281516 0.022040 0.075898 0.410020 -0.454794 0.025180 -0.034739 -0.001466 0.031722 0.019624 0.000131 0.006438 0.033558 -0.002635 -0.021732 0.030437 -0.000145 -0.036921 -0.023252 -0.001904 0.010460 0.052972 0.009067 -0.003444 -0.019728 -0.005108 0.165114 -0.447800 -0.015814 0.260861 0.288569 0.009261 0.001454 0.003169 0.003402 0.001492 -0.057944 -0.001236 -0.024136 -0.056705 -0.000883 -0.324249 -0.355956 -0.019046 -0.044015 -0.231170 -0.217628 -0.133412 0.367920 0.006685 -0.042541 -0.211585 0.259813 0.002144 0.037599 -0.002688 0.047154 -0.084858 -0.002879 -0.002020 -0.008877 0.003911 -0.075325 -0.060388 -0.003586 0.010754 0.034917 -0.002806 0.057493 0.290471 0.029817 -0.020673 -0.113059 -0.018913 0.114412 -0.267009 -0.009300 -0.120745 -0.299380 0.005383 -0.013970 -0.079735 -0.005287 -0.013145 -0.272071 0.016155 -0.096195 -0.268893 0.015930 -0.215185 -0.213435 -0.011581 0.056883 0.299157 0.252867 -0.001592 -0.319395 0.006417 0.056861 0.279172 -0.304607 -0.012208 0.000033 0.001420 -0.039720 -0.060210 -0.003846 -0.067497 0.013278 -0.000437 -0.013941 0.070966 0.003475 -0.011445 0.004078 -0.001592 0.133696 -0.026451 0.000836 -0.043378 0.007919 -0.000157 -0.148929 0.409651 0.011780 0.317808 0.355059 0.016487 0.217282 -0.040129 0.011232 0.045820 -0.029271 -0.120538 0.041375 0.021524 0.110289 -0.289420 -0.320737 -0.014450 0.116112 -0.023651 -0.000145 0.161450 -0.449354 -0.013256 0.187814 -0.037634 0.002194 -0.004282 0.002353 -0.001192 0.003485 -0.002066 -0.000496 0.004541 0.001189 -0.000386 -0.004529 -0.009813 -0.001115 0.002363 0.004637 -0.001274 0.004596 0.018438 0.008091 -0.030127 -0.125653 0.029029 0.000917 -0.018896 -0.002001 -0.015266 -0.024367 0.003604 0.153085 0.559849 0.284086 0.089762 0.420209 -0.367784 0.102282 0.369310 -0.308333 -0.014082 -0.015948 -0.001369 -0.007060 0.009785 0.004929 -0.012591 0.011153 0.005062 -0.011622 0.010525 -0.007319 0.007872 -0.179933 -0.005591 0.021643 0.149483 0.009288 0.039205 -0.007744 0.000245 -0.035308 -0.145708 -0.009161 0.074248 0.162759 0.006213 0.014207 -0.004460 -0.000570 -0.033637 0.014874 -0.002224 -0.222126 0.483301 0.014619 -0.252366 -0.144207 -0.010221 0.226318 -0.078392 -0.006375 0.039633 0.045087 -0.122215 -0.006312 -0.099895 0.158400 -0.384012 -0.359971 -0.017944 -0.078936 0.014604 -0.001120 -0.178748 0.230101 0.006617 -0.194771 0.037213 -0.000307 0.039503 -0.059774 -0.004682 -0.003033 0.008664 -0.000081 -0.046107 0.009228 -0.000290 -0.006932 -0.008387 -0.000179 0.060170 0.041900 0.004968 -0.044137 0.010147 0.001034 0.044082 -0.018005 0.003937 -0.026747 0.150031 0.014250 0.083103 0.112317 0.007284 -0.625322 0.163731 -0.006026 -0.117538 -0.258917 0.337391 0.028758 0.331526 -0.389264 -0.086881 -0.136053 -0.015364 0.090400 -0.015948 0.001813 0.033071 -0.135028 -0.005171 0.102270 -0.018300 -0.001002 0.002060 -0.016116 -0.003533 -0.001804 0.011630 -0.000007 0.004331 -0.002608 -0.001267 0.004514 0.010430 0.000087 -0.015013 -0.016063 -0.003479 0.005075 -0.006374 0.020315 0.009515 0.058013 0.047371 -0.025350 0.068731 0.005115 -0.016814 -0.003940 0.009340 0.016617 0.146980 0.068284 0.366696 -0.441663 -0.381987 -0.474835 -0.261036 -0.428988 0.046487 0.058440 0.004694 -0.011031 -0.015916 -0.015550 0.007635 0.004023 0.009422 -0.012810 -0.019274 0.020847 -0.107107 0.067973 0.001497 -0.052354 0.002494 -0.000032 0.210012 -0.041130 0.001355 -0.050835 0.016503 -0.000659 -0.122077 -0.019831 -0.002664 0.273864 -0.053717 0.001066 -0.020054 -0.000785 -0.001721 -0.118134 0.051779 0.001127 -0.197963 -0.154244 -0.004257 -0.338543 0.056815 -0.016072 -0.090458 -0.305579 0.225278 0.109439 0.359146 -0.185764 -0.137887 -0.014876 -0.003626 -0.307058 0.060826 -0.001042 -0.126330 0.214393 0.001532 -0.359363 0.071250 -0.003378 0.088006 -0.088514 -0.002944 -0.121420 -0.081751 -0.002964 0.016427 0.080835 0.002166 0.081387 -0.121352 -0.001670 -0.115571 -0.048948 -0.004274 0.028015 0.139025 0.006188 -0.006159 -0.033608 -0.007013 -0.079573 0.466455 0.016838 0.257315 0.381145 0.013728 -0.008210 -0.028242 -0.006831 -0.037442 -0.007561 0.037393 0.028964 -0.018617 0.037035 0.248026 0.401950 0.018820 0.016931 0.090583 -0.006163 -0.095682 0.451074 0.011395 0.018979 0.101964 0.003034 0.008900 -0.245996 -0.008692 0.112984 0.207548 0.008120 -0.016386 -0.084247 -0.008600 -0.026693 0.234748 0.007140 -0.100556 -0.224332 -0.009324 0.035749 0.183399 0.008607 -0.005916 -0.036633 -0.015484 -0.185583 0.309696 0.010417 -0.290623 -0.254231 -0.006485 -0.007711 -0.005584 -0.012496 -0.088117 0.063883 0.091803 0.098541 0.030490 0.091967 0.287457 0.216100 0.013305 -0.038717 -0.201028 -0.106147 0.173476 -0.345303 -0.003364 -0.045018 -0.224940 0.138272 0.155145 -0.037531 -0.001571 -0.267781 -0.122586 -0.004003 0.411221 -0.080394 0.002549 -0.201795 0.214597 0.001038 0.157625 -0.023893 0.003592 -0.246326 0.048236 -0.001605 0.023430 -0.004209 0.000171 0.082135 0.260950 0.006407 0.052349 0.297303 0.013523 0.097000 -0.014056 0.004952 0.023565 0.161901 -0.064411 -0.051993 -0.166124 0.059663 -0.021772 -0.272240 -0.005821 -0.205926 0.040058 -0.001412 -0.063119 -0.295019 -0.013391 -0.287809 0.056110 -0.001554 0.000278 -0.001007 -0.000348 0.000063 0.000291 -0.002716 0.006411 0.030597 -0.069499 0.000084 0.000286 -0.002717 -0.000634 -0.000830 -0.000353 0.000062 0.000303 0.000314 -0.000009 -0.000039 0.000370 0.000062 0.000382 -0.000561 -0.004532 0.006820 0.006928 -0.000230 -0.001043 0.001772 -0.000014 -0.000388 0.000000 -0.000158 -0.000299 0.000062 0.000090 0.000376 -0.000559 -0.124988 -0.616875 0.708704 0.006701 0.004636 0.007001 0.048555 0.253688 0.169722 0.000307 -0.001654 0.000157 -0.000369 -0.001266 0.000787 0.014188 0.073510 0.030778 -0.000147 -0.001306 0.000790 -0.000913 -0.001418 0.000149 0.000114 0.000531 -0.000221 0.000025 0.000065 -0.000276 0.000255 0.000633 0.000124 -0.014493 0.019725 -0.002023 -0.000593 -0.002462 0.003772 -0.001013 -0.000729 -0.001589 0.000604 -0.000927 -0.001360 -0.000002 0.000678 0.000125 -0.032709 -0.159064 0.259894 0.020889 0.012820 -0.001814 -0.130284 -0.686450 -0.640389 -0.000205 -0.001057 -0.000067 0.000117 0.000467 -0.000005 -0.000139 -0.000686 0.000072 0.000067 0.000454 -0.000005 -0.000162 -0.001057 -0.000063 -0.000081 -0.000472 -0.000257 0.009836 0.049350 0.001541 0.005660 0.003116 0.000349 -0.000536 0.000875 0.000085 -0.058553 -0.187607 0.534361 -0.490848 -0.102368 -0.294268 0.434577 -0.284397 -0.255818 -0.004379 0.005278 0.000278 0.000278 0.001500 -0.001478 0.000861 0.000630 0.000092 0.000545 0.002942 0.001908 -0.001675 -0.000453 -0.000475 0.000107 0.000151 -0.000197 -0.000058 -0.000026 0.000003 0.000045 -0.000120 0.000200 -0.001514 0.001078 0.000456 0.001139 -0.000114 0.000035 0.091125 -0.018181 0.003022 0.016825 0.007348 0.000789 -0.001283 0.001025 0.000001 0.019522 -0.005392 0.004901 -0.585967 -0.133493 -0.358874 -0.522844 0.355012 0.317526 0.013644 -0.013870 -0.000560 -0.000695 0.000228 -0.000077 -0.001673 -0.000502 -0.000048 -0.000035 0.000148 0.000068 -0.000824 0.000183 0.000052 -0.000087 -0.000414 0.000002 0.000093 0.000467 0.000033 -0.000083 -0.000411 0.000028 0.000927 -0.000216 0.000133 -0.000294 -0.001334 0.000793 -0.003005 0.000631 0.092341 0.006771 0.002386 0.000586 -0.000931 0.000844 -0.000412 0.087246 0.284433 -0.762862 -0.349457 -0.076405 -0.190335 0.300919 -0.201382 -0.159876 -0.006322 0.005673 0.000426 -0.000295 -0.001430 0.000995 0.001328 0.000474 -0.000396 -0.000269 -0.001562 -0.000834 0.048175 0.013478 0.000459 -0.039076 0.030886 0.001124 0.003224 -0.000076 0.000041 -0.034680 -0.010423 -0.001201 0.028452 -0.021949 0.000091 -0.003034 0.000893 0.000007 0.001773 -0.000310 0.000134 -0.543372 -0.177592 -0.006202 0.434811 -0.366319 -0.013586 0.000494 -0.000257 0.000013 -0.012641 -0.003327 -0.007394 -0.010041 0.006713 0.005725 -0.314331 0.265849 -0.000228 -0.003200 -0.000767 0.001496 0.394389 0.128301 0.014178 -0.003719 -0.001534 -0.001807 -0.035152 -0.009959 -0.000345 0.029252 -0.021832 -0.000800 -0.000158 -0.003535 -0.000130 -0.048835 -0.013231 -0.001655 0.039414 -0.030595 0.000111 -0.000824 -0.001681 -0.000173 0.000283 -0.000415 -0.000866 0.393999 0.128564 0.004593 -0.315096 0.264899 0.009758 -0.000151 -0.000378 0.003228 0.004419 0.002587 0.002754 -0.007149 0.006842 0.004644 -0.433347 0.366152 -0.000181 0.001270 0.008724 -0.009738 0.544813 0.176625 0.019472 0.002123 0.014099 0.011445 -0.042039 -0.015968 -0.000576 -0.033428 0.030602 0.001120 0.003700 -0.000652 0.000025 -0.040887 -0.015229 -0.001515 -0.032259 0.029962 0.000077 0.002926 -0.000597 0.000018 -0.001688 0.000345 -0.000004 0.477197 0.160108 0.005486 0.384787 -0.329699 -0.012081 -0.000558 0.000299 -0.000417 0.009949 0.002512 0.005845 0.009225 -0.006503 -0.005379 0.373964 -0.321231 0.000188 -0.002242 0.000281 0.000153 0.462819 0.154708 0.016606 -0.003146 0.000356 -0.000220 0.041607 0.015031 0.000525 0.033259 -0.029663 -0.001073 -0.000695 -0.003790 -0.000169 -0.042899 -0.015324 -0.001556 -0.034079 0.030645 0.000033 0.000522 0.002404 0.000161 -0.000046 0.000243 0.000632 -0.464361 -0.155649 -0.005473 -0.373092 0.319376 0.011716 0.000033 -0.000381 -0.002150 -0.004464 -0.002820 -0.002806 0.004070 -0.004935 -0.002933 0.385150 -0.330668 0.000057 0.001646 0.008251 -0.009002 0.476292 0.158949 0.017092 0.002500 0.013286 0.010736</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="48">0.00 0.00 0.00 0.00 0.00 0.00 48.52 142.72 275.28 339.57 361.52 508.11 534.55 599.52 732.26 796.59 815.09 892.05 918.58 990.87 1010.94 1034.97 1046.48 1051.28 1079.82 1179.40 1183.14 1221.18 1268.99 1321.50 1354.18 1401.96 1420.21 1458.77 1497.82 1510.27 1518.27 1584.93 1693.56 3018.00 3035.22 3047.73 3133.98 3184.51 3213.93 3214.44 3230.71 3232.40</array>
                     <matrix cols="48"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
                             rows="48">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.007173 -0.007634 0.022557 -0.002392 -0.007814 0.023826 -0.004181 0.000833 -0.000364 0.001163 0.008080 -0.023949 0.009904 0.004287 -0.021773 0.014539 -0.002846 0.000624 -0.009243 0.001783 -0.000311 0.009069 -0.015627 0.040030 -0.006708 -0.013112 0.042895 -0.634244 0.122653 -0.010887 0.230309 0.010547 -0.483522 0.194908 -0.092460 0.487613 0.014963 0.010880 -0.038616 -0.021412 0.003749 -0.000932 -0.000488 0.014556 -0.043248 0.011474 -0.001734 -0.000596 -0.001706 -0.003157 0.148107 -0.000197 0.000211 0.033208 0.002677 0.005950 -0.160173 -0.000335 0.000170 0.033470 -0.002361 -0.003095 0.148275 -0.000809 -0.000598 0.065034 0.001728 0.000360 -0.173402 -0.003009 -0.005555 0.218628 -0.000160 0.000435 0.012817 -0.031739 -0.190570 -0.236912 0.019469 0.086332 -0.248100 0.016605 0.085499 -0.253293 -0.003376 -0.005643 0.218928 -0.053425 -0.294521 -0.437268 0.000094 0.000275 0.013296 0.067487 0.325651 -0.414356 -0.000312 -0.001369 0.087818 0.002232 0.004683 -0.109841 0.000477 0.001731 -0.012943 0.001680 0.004760 -0.109822 -0.001878 -0.001115 0.087922 -0.001513 -0.002470 0.104600 0.000054 -0.002787 -0.059572 -0.000646 -0.001374 0.097541 0.003956 0.007715 -0.231880 -0.030494 -0.167112 -0.115413 0.016558 0.070126 -0.126680 0.012580 0.069529 -0.128504 -0.001797 -0.001275 0.097798 0.082509 0.441286 0.406435 0.003447 0.007780 -0.231884 -0.094928 -0.467593 0.373654 0.003503 -0.010687 0.211405 0.001148 0.000499 -0.183028 -0.004073 0.000772 0.000009 -0.002413 -0.000306 0.182918 0.011031 0.007879 -0.211380 0.009736 -0.001872 0.000198 -0.011170 0.002208 -0.000010 0.002426 -0.021042 0.382250 0.001810 0.003743 -0.477903 -0.033095 0.006191 -0.000498 -0.024289 0.034856 0.007613 -0.035471 -0.022798 -0.008745 0.016943 0.017247 -0.382063 0.199825 -0.039067 0.001974 -0.008362 -0.002595 0.477922 -0.212273 0.041427 -0.001878 0.119375 -0.078652 -0.015466 -0.025388 -0.069189 0.005306 -0.067511 0.013041 -0.000691 0.002752 0.073418 -0.005557 0.140043 0.027751 0.018071 0.146918 -0.028620 0.001266 -0.227830 0.044878 -0.002214 0.155869 -0.172804 -0.029885 -0.093295 -0.148338 0.016694 -0.228994 0.048233 -0.001190 -0.368901 0.401081 0.109409 -0.489921 -0.234526 -0.117550 0.208791 0.100921 0.033550 -0.111613 0.021893 -0.000890 -0.030155 0.172462 -0.017927 -0.094634 0.018085 -0.000738 0.125727 0.022310 -0.038279 0.129605 0.060015 -0.005853 0.047547 0.246782 0.064413 -0.097337 0.104572 -0.007972 -0.106821 0.067901 -0.040338 -0.038150 -0.191564 0.097923 -0.059004 -0.298733 0.007683 0.062828 0.199920 -0.165195 0.031271 -0.051662 -0.114098 -0.097828 -0.505459 -0.066577 -0.034801 -0.211136 -0.088959 -0.047528 -0.210865 -0.090610 0.020826 0.208453 -0.165146 0.020084 0.099982 -0.078472 -0.046549 -0.035881 -0.114645 0.073028 0.372207 -0.040693 -0.030759 -0.000053 -0.064263 -0.033294 -0.009373 -0.026388 -0.014289 -0.067205 0.123450 0.027803 -0.021305 -0.025891 0.029568 -0.011835 -0.063539 0.006583 0.044211 0.223045 0.012409 0.063619 0.003631 -0.008436 -0.034197 -0.375906 -0.001172 0.029999 -0.299379 -0.052706 -0.279895 -0.116021 0.051097 0.210039 -0.142280 0.032960 0.210070 -0.144635 0.001579 -0.036125 -0.375134 -0.065402 -0.340928 -0.142404 0.017852 0.026322 -0.299114 0.047807 0.237834 -0.131328 0.227970 0.216821 0.009756 -0.192139 0.291541 0.004871 -0.142338 0.027762 -0.001360 -0.287632 -0.197677 -0.009311 0.129695 -0.286803 -0.006509 0.151735 -0.029644 0.001482 0.071042 -0.013840 0.000672 0.285401 0.063484 0.009290 -0.307063 0.160732 0.001414 0.068798 -0.013806 0.000483 0.084700 -0.029098 -0.015600 0.088944 -0.004498 0.017011 0.240581 -0.166513 -0.004311 0.191740 -0.037527 0.001847 -0.344872 -0.033037 -0.007154 0.188260 -0.036971 0.001767 0.013620 -0.016630 0.101291 0.024141 -0.017937 -0.047242 0.003938 0.026281 0.129488 -0.028355 -0.007746 -0.047498 -0.020751 -0.009998 0.100942 -0.001860 -0.014507 -0.105758 0.005968 0.027110 -0.056813 0.011615 0.009240 -0.134220 0.007754 -0.034064 -0.465438 0.092184 0.480055 0.107893 -0.058001 -0.158038 0.163849 -0.007651 -0.163766 0.166593 -0.004933 0.012458 -0.136030 -0.036599 -0.193150 -0.076772 -0.011659 -0.030219 -0.466930 0.046589 0.237464 -0.045587 0.152480 -0.117316 -0.037514 0.190834 -0.171118 0.020551 0.026829 0.134457 -0.047643 -0.241713 -0.086593 0.015982 -0.185094 -0.051304 -0.040946 -0.003338 -0.013606 0.072834 0.055207 0.279584 0.000868 0.136252 -0.052465 -0.026506 0.029468 -0.371047 0.125084 0.040042 0.207065 -0.022343 0.053129 0.352894 -0.017240 0.082527 0.343723 -0.017901 -0.145988 0.002474 -0.025712 0.031308 0.163113 -0.012950 -0.169487 -0.332660 0.126854 -0.000108 -0.004528 0.059767 -0.002575 -0.000961 0.049787 -0.001705 -0.001060 0.068467 -0.000036 -0.000064 0.000218 0.000485 0.001522 -0.068651 -0.000769 0.001728 -0.049467 0.000889 -0.000158 -0.000341 0.006266 -0.001476 0.000121 0.004803 0.016232 -0.412221 0.007910 0.015128 -0.499116 -0.020229 0.004100 -0.000198 -0.004715 0.019132 0.009357 -0.011631 -0.016804 -0.009585 -0.008729 -0.015505 0.412408 -0.260591 0.050594 -0.002532 -0.007075 -0.014839 0.497875 0.269819 -0.052461 0.002419 -0.015671 0.001114 0.023713 -0.015551 0.003628 0.101761 0.005003 0.018022 -0.156697 0.013914 -0.002169 0.101967 0.014434 -0.004771 0.023861 -0.002609 -0.011767 0.036315 -0.001417 -0.009465 -0.036808 -0.006518 0.023425 -0.602826 -0.013583 0.009539 -0.121250 0.037370 0.194404 0.039514 -0.043532 -0.094229 0.087941 0.003345 -0.101957 0.089738 0.025519 0.017189 -0.602459 0.045224 0.234483 0.059515 0.018354 0.003269 -0.120221 -0.043576 -0.221685 0.048659 -0.129852 -0.091653 -0.017032 -0.176515 -0.017995 -0.015131 0.068906 0.352561 0.025305 0.156736 -0.083270 -0.011963 0.085628 -0.133752 -0.014982 -0.001958 -0.009703 0.020401 0.006320 0.029757 -0.007185 -0.076418 -0.271536 0.075022 -0.390027 -0.241567 0.034823 0.005238 0.030039 -0.003132 0.000317 0.028128 0.006811 0.008519 0.023457 0.006258 -0.033191 -0.279753 0.075041 0.050679 0.252462 -0.062093 0.269461 -0.371141 0.040497 0.055016 0.282442 0.072057 -0.081293 -0.028115 -0.003575 -0.067833 0.016472 -0.004009 0.095210 -0.018851 0.000949 -0.070119 0.010721 0.002518 -0.063180 0.056630 0.001930 0.064695 -0.013110 0.001040 0.097672 -0.019361 0.000578 -0.052043 -0.126912 -0.013849 -0.029463 0.065336 0.030821 -0.175402 0.038878 -0.002108 -0.062654 0.462162 0.083006 -0.229654 -0.408560 -0.084037 0.002909 0.139143 0.014909 0.470096 -0.092392 0.004307 -0.053383 -0.046404 -0.030279 0.425684 -0.083521 0.003997 -0.249281 0.006511 -0.021024 0.166110 -0.061582 -0.007941 0.013071 0.072432 0.007064 -0.175492 0.005143 -0.011168 0.234336 -0.089167 -0.016644 -0.001051 -0.000674 0.051471 -0.000641 -0.004243 -0.037708 -0.362038 0.273073 0.065918 0.373246 0.167277 0.077138 0.022755 0.114595 0.011920 -0.035854 -0.071402 0.064400 0.006390 -0.075856 0.065849 0.435568 0.113063 0.072989 -0.001951 0.015149 -0.043228 -0.282627 0.295758 0.071381 -0.001218 0.021275 0.041984 -0.000527 0.007113 0.085445 0.012471 0.003114 -0.038718 -0.015689 0.003137 -0.000208 0.009582 -0.007506 0.039139 -0.001570 -0.006789 -0.084947 -0.001357 0.000371 -0.000847 0.020337 -0.003980 0.000856 -0.001683 0.060191 -0.531638 0.017836 0.005414 0.328094 -0.044367 0.006742 -0.000930 -0.009390 0.070805 0.019855 -0.035207 -0.060305 -0.022480 -0.033665 -0.053395 0.529706 0.183520 -0.035770 0.001747 0.020347 -0.012814 -0.329447 -0.374401 0.073237 -0.003468 -0.036770 -0.018462 0.056550 0.027679 -0.021845 0.030120 0.008499 0.030812 -0.013666 -0.037222 -0.007819 0.029612 0.027352 -0.028242 0.057252 0.011112 0.047692 -0.201493 -0.004042 0.003375 0.161672 -0.028329 -0.026440 -0.166864 0.050902 0.005657 -0.236289 -0.117135 -0.626786 -0.079231 0.155679 0.238858 -0.277986 -0.038195 0.293839 -0.278736 0.027316 -0.025676 -0.166197 0.021328 0.038924 0.000121 -0.045620 0.031263 -0.237256 0.014487 0.004703 0.011999 -0.009787 0.045135 -0.020249 0.050681 0.012737 0.009977 -0.068766 0.013723 -0.000895 0.041764 -0.031095 -0.007940 -0.026122 -0.038573 0.022168 0.008627 -0.001178 -0.003967 0.109189 -0.021384 0.004266 -0.067709 0.191549 0.124484 0.126537 0.098031 -0.060041 -0.187715 0.026925 -0.004152 -0.043487 0.444144 0.079599 -0.206823 -0.385961 -0.092297 -0.132501 -0.152863 -0.132673 -0.456975 0.089941 -0.004216 0.078609 -0.137824 0.052552 -0.368069 0.071931 -0.003299 -0.002170 -0.002510 0.080372 0.002090 0.002121 -0.106802 -0.000557 -0.000740 0.044162 0.000788 0.002423 -0.106821 -0.000387 -0.002889 0.080442 0.000493 0.001579 -0.019104 0.000073 0.000807 0.009637 0.005892 0.014512 -0.406490 -0.009618 -0.017284 0.555297 -0.007058 -0.036166 -0.005095 0.006396 0.014329 -0.010753 -0.000398 0.015223 -0.010925 0.007233 0.014250 -0.406725 -0.012689 -0.065747 -0.029865 -0.007674 -0.017765 0.555376 0.013978 0.069211 -0.024984 -0.022316 -0.029272 -0.005667 -0.018519 0.043440 0.022468 0.033003 -0.006386 0.000309 -0.033348 -0.033324 -0.022989 -0.009753 0.035411 0.005367 0.039145 -0.007307 0.000447 -0.024803 0.004721 -0.000298 0.107138 -0.389533 -0.004707 0.295401 0.411830 -0.044029 0.051202 -0.010305 0.000852 0.008066 -0.070917 -0.027689 0.033090 0.062555 0.027892 0.244754 0.319039 0.007915 -0.070984 0.013980 -0.000662 0.117038 -0.491920 0.048006 -0.349714 0.068506 -0.003263 -0.006634 -0.006926 0.026391 -0.002286 0.012991 -0.093170 0.005772 -0.001101 0.000050 -0.008748 -0.010875 0.093101 -0.003066 0.008817 -0.026491 0.011215 -0.002090 0.000091 -0.004893 0.000914 -0.000025 0.025466 -0.090213 -0.047071 0.071826 0.096613 0.258217 0.013112 -0.002764 0.000208 0.001682 -0.007844 -0.007578 0.004211 0.006717 0.007482 0.056426 0.073774 0.047797 -0.669051 0.130870 -0.006338 0.034674 -0.117265 -0.257388 0.564603 -0.110500 0.005311 -0.004747 0.044665 0.003474 -0.031885 -0.011718 0.000313 -0.005683 -0.029590 -0.000713 0.024956 -0.022939 0.000833 0.021342 0.039754 0.003737 -0.019063 -0.097978 -0.016770 0.007002 0.037260 0.011858 -0.188202 0.536058 0.013507 -0.261999 -0.274655 -0.023028 -0.000224 0.000933 0.000735 -0.001616 0.132129 -0.009730 0.052168 0.123392 -0.009521 0.377662 0.427324 0.018770 -0.010621 -0.053814 -0.015502 0.139853 -0.354745 -0.019355 -0.010770 -0.053474 0.011554 -0.000956 0.066975 -0.000701 0.042773 -0.079499 -0.001776 0.001707 0.009106 -0.000397 -0.069509 -0.057563 -0.002863 0.025951 0.061712 -0.000415 0.054249 0.277355 0.021320 -0.020606 -0.107005 -0.016381 0.030266 0.014337 0.000941 -0.269666 -0.452104 -0.009788 -0.026886 -0.141903 -0.027277 -0.008345 -0.310059 0.035092 -0.111025 -0.292180 0.034309 -0.024210 0.023249 0.000383 -0.032322 -0.173505 -0.148806 0.079396 -0.520069 -0.006591 -0.037681 -0.186321 0.136194 -0.010278 -0.006717 -0.000773 0.012486 -0.007729 -0.000217 -0.013253 -0.067592 -0.002885 -0.014482 -0.002375 -0.000452 0.006901 -0.010081 -0.000623 0.008099 0.040624 0.004382 -0.001368 -0.006987 -0.002934 -0.022465 0.028219 0.001172 -0.062918 -0.099626 -0.002479 -0.002629 -0.016254 -0.006894 0.004866 -0.055117 0.005008 -0.025498 -0.049601 0.005077 0.030610 0.016929 0.001645 0.092248 0.494091 0.476802 0.020964 -0.116525 -0.001752 0.106558 0.523035 -0.436857 0.013978 0.014630 -0.000687 0.019871 0.045201 0.000762 0.100472 -0.019748 0.000940 0.001293 -0.049396 -0.000578 0.007489 -0.018710 0.000895 -0.135171 0.026558 -0.001274 0.049003 -0.009330 0.000389 0.178399 -0.426966 -0.005103 -0.288701 -0.302411 -0.010669 -0.218022 0.041174 -0.004329 -0.035287 0.055146 0.119287 -0.049802 -0.041525 -0.116794 0.325595 0.327827 0.009751 -0.225797 0.044730 -0.001585 -0.153612 0.388728 0.006599 -0.211180 0.041920 -0.002471 0.004945 -0.006234 0.003067 -0.006072 0.005145 0.000723 -0.002094 0.001600 0.000682 0.008323 0.002911 0.000891 -0.005340 -0.003366 0.003063 -0.006319 -0.027929 -0.017609 0.025690 0.123999 -0.031895 -0.005646 0.025075 0.000788 0.020477 0.036843 -0.009538 -0.128334 -0.620017 -0.265962 -0.093309 -0.311228 0.392909 -0.042841 -0.312998 0.381582 0.015190 0.020167 0.000738 0.003389 -0.008849 -0.007533 -0.000555 0.032348 -0.010072 0.003652 -0.006753 0.006566 -0.041833 0.024024 0.002703 -0.054152 0.009421 -0.000061 0.190644 -0.037226 0.001803 -0.053224 0.011814 -0.000898 -0.048188 -0.006847 -0.003376 0.120877 -0.024382 0.000630 -0.056669 0.013911 -0.001431 -0.097310 0.157209 -0.004782 -0.196816 -0.142890 -0.011206 0.503467 -0.112731 0.002358 0.079213 0.115412 -0.284024 0.019965 -0.147260 0.301678 -0.147849 -0.106984 0.002587 -0.359594 0.069935 -0.003816 -0.128668 0.208485 0.007659 -0.357027 0.069464 -0.002943 0.018706 -0.028473 -0.003096 -0.070905 -0.009714 -0.001944 0.120512 -0.023599 0.001107 -0.062163 0.035686 0.000684 0.028123 0.019469 0.003422 0.043595 -0.008391 0.000770 0.026573 -0.005720 0.000973 -0.088121 0.257644 0.015117 -0.001276 0.080133 0.004855 -0.563891 0.115221 -0.006897 -0.088298 -0.296557 0.333236 0.035203 0.306801 -0.343658 -0.179060 -0.206176 -0.017646 -0.169467 0.033265 -0.001508 -0.031328 -0.074179 -0.004785 -0.158233 0.030995 -0.001545 0.027607 -0.035489 -0.003704 -0.033206 -0.014682 -0.001501 0.003045 0.019330 -0.000240 0.026416 -0.026369 -0.000952 -0.040589 -0.023467 -0.004338 0.004147 0.018536 0.021183 0.011575 0.062630 0.038834 -0.056943 0.203862 0.007169 0.085150 0.124816 0.015192 0.018978 0.094038 0.038944 0.315672 -0.457163 -0.331062 -0.455162 -0.306633 -0.341856 0.132259 0.171420 0.008972 0.002481 0.008835 -0.013166 -0.031790 0.150590 0.014175 0.001335 0.004398 0.014412 -0.071289 0.063253 -0.000510 0.084644 0.076774 0.003338 -0.011408 -0.054257 -0.002118 -0.047530 0.104063 0.002152 0.085726 0.028699 0.000862 -0.024780 -0.138916 0.004530 0.014590 0.077792 0.026960 0.091821 -0.407328 -0.009888 -0.251460 -0.311458 -0.008092 0.009702 0.055426 0.017361 0.195569 -0.226870 -0.194385 -0.259815 -0.133510 -0.202898 -0.233558 -0.335925 -0.012778 -0.012782 -0.068069 -0.007238 0.116808 -0.378548 -0.004596 -0.013180 -0.069351 0.002910 -0.133143 0.241148 0.003748 0.051304 -0.114646 -0.001872 -0.056533 0.011930 -0.000493 0.091929 0.083414 0.003160 -0.216641 -0.173801 -0.006955 0.258478 -0.047894 0.002156 -0.009721 -0.000444 -0.000818 0.094881 -0.371132 -0.008587 -0.001513 -0.213658 -0.006351 -0.302845 0.056696 -0.005452 -0.055244 -0.278458 0.204949 0.079460 0.290018 -0.191262 0.233564 0.317208 0.011979 0.026681 -0.004007 0.000484 0.075255 0.209584 0.007015 0.020487 -0.002773 0.000043 -0.129543 -0.173469 -0.006806 0.167208 0.260175 0.009710 -0.122329 0.023992 -0.001131 0.056976 -0.304351 -0.007696 -0.054681 0.209709 0.005165 0.221487 -0.043300 0.002023 -0.035631 0.006726 -0.000375 -0.244606 0.035237 -0.000655 -0.324572 -0.264532 -0.010826 -0.183742 0.034812 -0.003058 -0.038456 -0.230756 0.112534 0.058282 0.230721 -0.110281 -0.240168 0.059323 -0.003847 -0.029824 0.005964 -0.000185 -0.201357 0.367912 0.006056 -0.028664 0.005793 -0.000351 0.009480 0.311801 0.009169 -0.101826 -0.274030 -0.008777 0.013169 0.067361 0.001465 -0.008793 -0.292034 -0.007975 0.108541 0.292250 0.010134 -0.029351 -0.150248 -0.007294 0.004039 0.022332 0.012817 0.249650 -0.255220 -0.004292 0.320290 0.160184 0.008045 -0.002503 -0.019045 0.013651 0.057154 -0.047301 -0.068086 -0.068680 -0.023094 -0.068452 -0.327095 -0.142283 -0.009679 0.030812 0.161868 0.101157 -0.236213 0.269041 0.002932 0.033086 0.164752 -0.088929 0.000543 -0.001874 0.000018 0.001525 -0.000195 0.000248 0.013621 0.070233 0.013263 -0.001492 0.000397 0.000218 -0.001211 -0.001532 0.000002 0.000146 0.000725 -0.000145 0.000286 0.001295 -0.001672 -0.000899 0.000447 0.000149 -0.015662 0.020076 -0.000514 -0.002802 -0.011698 0.032955 -0.009072 -0.002448 -0.005955 0.007577 -0.005671 -0.005639 0.000999 0.000072 0.000166 -0.078999 -0.381095 0.472051 0.022090 0.012696 -0.000156 -0.083125 -0.455149 -0.635245 0.000072 -0.000206 -0.000576 0.000211 -0.000043 -0.001527 0.003144 0.011991 -0.085009 -0.000185 0.000037 -0.001533 -0.000135 -0.000166 -0.000578 0.000015 0.000083 0.000233 0.000118 0.000549 -0.000528 -0.000136 0.000081 -0.001482 -0.002253 0.002588 0.006180 -0.000987 -0.004084 0.011816 -0.003830 -0.000822 -0.002277 0.003284 -0.002211 -0.002154 0.000185 0.000016 -0.001479 -0.107883 -0.523635 0.578013 0.002947 0.001568 0.006232 0.070064 0.380604 0.471818 -0.000167 0.001234 0.000043 -0.000161 -0.000740 -0.000021 0.000636 0.003219 -0.000638 -0.000129 -0.000740 -0.000020 0.000618 0.001076 0.000056 -0.000154 -0.000691 0.001152 -0.008900 -0.041368 0.043529 -0.002462 -0.001856 -0.000007 -0.000104 -0.000057 -0.000161 0.066040 0.269041 -0.838636 0.281922 0.059866 0.157031 -0.242033 0.162274 0.148390 0.001591 -0.002634 0.000023 -0.004443 -0.021514 0.025264 0.000080 -0.000093 -0.000164 -0.002201 -0.012103 -0.017215 0.000904 0.000392 0.000009 0.000034 0.000153 0.000030 -0.000044 -0.000231 -0.000150 0.000026 0.000158 0.000027 -0.000688 0.000702 -0.000023 0.000388 0.001953 -0.001013 -0.005152 -0.028149 -0.077755 -0.009391 -0.004206 -0.000927 0.001134 -0.001237 0.000364 -0.035138 -0.144397 0.413270 0.562426 0.127964 0.274182 -0.471052 0.326043 0.252902 0.007123 -0.007416 -0.000745 0.000262 0.001241 -0.001017 -0.001522 -0.000717 0.000346 0.000151 0.000870 0.001490 0.002624 0.000836 0.000447 -0.000390 0.000099 0.000065 0.000021 0.000003 0.000001 -0.000412 0.000040 -0.000073 0.002180 -0.001806 -0.000404 -0.001062 0.000170 -0.000009 -0.092886 0.018546 -0.000757 -0.027499 -0.011900 -0.001532 0.004726 -0.004042 -0.000198 -0.020134 0.004991 -0.003258 0.604814 0.141631 0.316332 0.524529 -0.367626 -0.304034 -0.021559 0.021916 0.001096 0.000630 -0.000153 0.000035 0.006088 0.002032 0.000303 -0.000090 -0.000009 -0.000034 0.026576 0.007044 0.000693 -0.040563 0.036471 0.000345 0.002106 -0.000403 0.000020 -0.050956 -0.018378 -0.001205 0.021746 -0.016356 -0.000242 -0.001433 0.000285 -0.000013 0.002522 -0.000502 0.000024 -0.307203 -0.111499 -0.009028 0.472520 -0.411651 -0.003760 0.000740 -0.000176 0.000082 -0.016606 -0.004122 -0.008455 -0.014261 0.010261 0.008089 -0.240126 0.216815 0.003914 -0.003666 0.000666 0.000014 0.588701 0.201840 0.013729 -0.003441 0.000630 -0.000080 -0.027233 -0.007628 -0.000722 0.041112 -0.035538 -0.000313 -0.000583 -0.003036 -0.000116 -0.051891 -0.017581 -0.001197 0.022461 -0.017391 -0.000265 -0.000140 -0.000706 -0.000062 -0.000023 -0.000342 -0.000575 0.313160 0.113585 0.009248 -0.465525 0.405240 0.003672 -0.000065 -0.000216 0.001516 0.005295 0.002263 0.002783 -0.004515 0.004390 0.002856 -0.248446 0.224229 0.004093 0.003067 0.015038 -0.014922 0.588717 0.201590 0.013700 0.002500 0.013606 0.015764 -0.052058 -0.022189 -0.001600 -0.020376 0.022655 0.000300 0.001726 -0.000312 0.000017 -0.026711 -0.012987 -0.000734 -0.039052 0.039348 0.000738 0.003062 -0.000622 0.000027 -0.003253 0.000645 -0.000036 0.591320 0.220048 0.017518 0.245592 -0.217587 -0.001835 -0.001089 0.000258 -0.000089 0.020704 0.005107 0.010478 0.017726 -0.012675 -0.009973 0.455516 -0.418039 -0.007611 -0.001445 0.000174 0.000083 0.301728 0.106277 0.006901 -0.001638 0.000222 -0.000116 0.051325 0.021415 0.001559 0.020900 -0.022843 -0.000296 -0.000401 -0.002144 -0.000020 -0.028472 -0.013539 -0.000772 -0.040374 0.040064 0.000739 0.000448 0.002117 0.000115 -0.000006 0.000368 0.000809 -0.575012 -0.214016 -0.017153 -0.246126 0.218216 0.001909 -0.000056 -0.000442 -0.002352 -0.006862 -0.003831 -0.003697 0.005725 -0.006673 -0.003909 0.462430 -0.424434 -0.007847 0.001766 0.008700 -0.008050 0.315921 0.111400 0.007297 0.001467 0.007979 0.008366</matrix>
                  </module>
               </property>
               <property dictRef="cc:irspectrum">
                  <module cmlx:templateRef="irspectrum">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="42">48.52 142.72 275.28 339.57 361.52 508.11 534.55 599.52 732.26 796.59 815.09 892.05 918.58 990.87 1010.94 1034.97 1046.48 1051.28 1079.82 1179.40 1183.14 1221.18 1268.99 1321.50 1354.18 1401.96 1420.21 1458.77 1497.82 1510.27 1518.27 1584.93 1693.56 3018.00 3035.22 3047.73 3133.98 3184.51 3213.93 3214.44 3230.71 3232.40</array>
                     <array dataType="xsd:double" dictRef="o:t2" size="42">0.000653 0.002312 0.000513 0.000001 0.000000 0.000277 0.002145 0.000900 0.001666 0.000082 0.000000 0.001185 0.001524 0.000806 0.000388 0.000022 0.002198 0.000130 0.000049 0.000016 0.000000 0.002414 0.000019 0.005747 0.001606 0.001731 0.000335 0.001043 0.000758 0.002217 0.006249 0.000956 0.008569 0.001121 0.000331 0.000532 0.000050 0.000004 0.000017 0.000033 0.000056 0.000000</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
                             rows="42">-0.025027 0.005043 -0.001271 0.000486 -0.000016 -0.048077 -0.000211 0.000014 0.022659 -0.000759 0.000162 -0.000044 -0.000132 -0.000042 0.000057 0.001320 0.005960 -0.015475 0.001793 0.006921 -0.045761 0.029446 -0.005745 0.000275 -0.002616 -0.015119 -0.037816 -0.000750 -0.003385 0.008387 -0.000246 0.000027 -0.000094 -0.001775 -0.010702 -0.032667 -0.007445 -0.038001 0.004994 0.027781 -0.005843 0.000377 -0.003707 -0.017577 0.008109 -0.004586 0.000984 -0.000226 0.006695 0.030697 -0.034795 -0.011061 0.002582 -0.000930 0.000427 0.001783 -0.006725 -0.003939 0.000940 -0.000037 0.000138 0.000004 -0.000000 -0.009522 -0.048200 -0.000137 -0.000590 -0.003476 -0.002557 0.014606 0.074371 0.001773 -0.039373 0.007463 -0.000339 -0.008126 -0.038084 0.014638 0.017879 -0.003936 0.000503 -0.031689 0.006235 -0.000592 0.005063 0.021862 -0.015935 -0.007814 -0.045953 -0.006680 0.077675 -0.014670 0.000856 -0.030355 0.005901 -0.000274 -0.017758 -0.090836 -0.001644 -0.006375 -0.032738 -0.002953 -0.001045 -0.004500 0.017610 0.004398 0.022017 -0.005309 -0.001227 -0.006215 0.003168 -0.001869 0.000599 -0.000004 0.004041 -0.000824 0.000038 0.001122 0.005648 0.000208 0.007335 -0.001429 0.000071 0.000026 -0.000268 -0.000053</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.161353"
                        y3="-0.231938"
                        z3="0.009671"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.912473"
                        y3="-1.562938"
                        z3="-0.031828"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.458307"
                        y3="-2.087939"
                        z3="-0.067902"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.530564"
                        y3="-1.08496"
                        z3="-0.054571"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.260219"
                        y3="0.241851"
                        z3="-0.012551"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.084995"
                        y3="0.693318"
                        z3="0.021104"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.369814"
                        y3="2.14883"
                        z3="0.036642"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.176586"
                        y3="0.143654"
                        z3="0.039325"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.729452"
                        y3="-2.276523"
                        z3="-0.038223"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.450943"
                        y3="2.478015"
                        z3="-1.007829"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.319361"
                        y3="2.372204"
                        z3="0.521558"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.438718"
                        y3="2.717245"
                        z3="0.494525"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.059394"
                        y3="0.97246"
                        z3="0.000355"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.60541"
                        y3="-2.79983"
                        z3="0.760761"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.555998"
                        y3="-1.43797"
                        z3="-0.078387"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.577788"
                        y3="-2.740624"
                        z3="-0.948758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
               </bondArray>
               <formula concise="C7H9">
                  <atomArray count="7 9" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0749</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C7H9/c1-7-5-3-2-4-6-7/h3-6H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,3,2,4,1,5,6/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3/rA:16nC3C3CC3C3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s1;s2;s7;s7;s7;s5;s3;s4;s3;/rC:1.1614,-.2319,.0097;.9125,-1.5629,-.0318;-.4583,-2.0879,-.0679;-1.5306,-1.085,-.0546;-1.2602,.2419,-.0126;.085,.6933,.0211;.3698,2.1488,.0366;2.1766,.1437,.0393;1.7295,-2.2765,-.0382;.4509,2.478,-1.0078;1.3194,2.3722,.5216;-.4387,2.7172,.4945;-2.0594,.9725,.0004;-.6054,-2.7998,.7608;-2.556,-1.438,-.0784;-.5778,-2.7406,-.9488;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-272.07728714</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">279.27163558</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-551.34892272</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-907.61642762</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">356.26750489</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-542.86931252</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">270.79202538</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00474631</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">24.999996933599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">24.999996933599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">49.999993867198</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-26.147862114420</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-2.028803010966</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-28.176665125386</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.028533843</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <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>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">93.15</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-271.96065679</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-271.95971258</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.00563343</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01285468</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01877073</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.03725884</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-271.95971258</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.03725884</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-271.99697142</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.10884957</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.028583487</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.028563150</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.028553692</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.028550412</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.028551972</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.028552600</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="343">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="343">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="343"
                            units="nonsi:electronvolt">-286.6309 -285.8551 -285.8538 -285.2432 -284.9309 -284.9306 -284.1639 -32.8888 -30.4311 -29.7783 -27.7608 -25.3442 -25.0399 -22.5280 -21.2764 -21.0159 -20.5993 -20.0971 -19.3311 -19.1900 -18.3611 -17.7591 -17.3187 -16.3958 -15.3166 -6.0340 -3.2366 -1.1167 -0.4404 -0.3575 0.0605 0.0736 0.7496 0.8909 1.1510 1.3349 1.7393 1.8449 2.5364 2.9408 3.0676 3.5510 3.6359 3.7470 4.2662 4.3863 4.8032 5.2021 5.7498 5.8599 6.1106 6.3275 6.7759 7.2256 7.5782 7.6746 7.9430 8.3917 8.9251 9.1970 9.2608 9.5657 9.6570 9.7670 9.9809 10.0196 10.3184 10.9758 11.3711 11.9635 12.0400 12.0984 12.7638 13.1553 13.2798 13.9125 14.6955 14.7402 15.4444 15.5594 15.9210 16.7859 16.9170 17.7467 17.9202 19.1842 19.5621 20.3866 20.8172 20.9080 21.9202 22.2000 22.3633 22.4249 23.0525 23.4412 24.0772 24.4106 24.6148 25.1685 25.3903 25.8256 25.9587 26.3858 26.5219 27.4597 28.3944 28.4681 29.0565 29.1187 29.4442 29.8676 30.4217 30.7101 30.9423 31.6926 31.9926 32.7512 32.9304 33.3551 33.5062 34.6460 34.7840 34.9245 35.2914 35.4939 36.1980 36.7073 36.8244 37.2121 37.8190 37.9753 38.4810 38.6097 39.3884 39.6127 39.9026 40.4063 40.5478 40.6171 41.1745 41.7212 42.1976 42.8580 43.6858 44.9033 46.2757 46.6472 47.2456 48.4893 49.6771 49.9549 50.7488 51.4138 51.5417 52.5428 53.2751 53.9803 56.3768 57.1508 57.4766 58.2405 58.5411 59.4914 61.6352 61.8275 62.3546 63.2628 63.2727 64.7910 65.6200 67.3270 67.9489 68.0213 68.6938 69.0807 70.0875 71.6632 71.8855 72.2512 72.3106 72.7933 73.4567 73.7414 74.0146 74.6195 74.9723 75.2490 75.2688 75.9641 76.6599 76.8944 77.4449 77.7122 77.8373 79.2595 79.5715 79.6108 80.0211 80.5431 80.6949 80.7640 80.9671 81.1768 81.3279 82.0228 82.6707 82.8931 83.1969 83.5955 83.6389 84.7456 85.2110 85.3221 85.8332 86.4949 87.6928 87.7267 88.7492 89.0921 89.4141 89.5824 89.6204 90.0467 90.5214 91.2716 91.6907 92.4505 92.8259 92.9435 93.3089 93.8707 93.9979 94.3700 94.5335 95.1529 95.4157 96.1654 96.2261 97.1514 97.9247 98.1683 98.2747 99.0539 100.0798 100.3652 100.5925 101.1815 101.9638 102.4159 103.2596 103.9761 104.5523 104.6674 104.9549 105.3130 105.4038 105.8027 106.1085 106.2842 106.3242 106.6903 107.1190 108.3873 109.0471 109.8188 110.3116 110.7100 110.8380 111.7140 111.8179 112.0433 112.5658 112.8463 113.1973 113.8325 114.2213 114.8664 115.1545 115.5231 116.0147 116.6152 117.1915 118.2664 119.5810 119.8077 120.8385 121.2851 121.5766 122.4452 122.9037 123.9286 124.3821 125.8232 125.9892 126.4100 126.7520 127.2856 128.3456 128.8253 128.8565 130.3377 130.7502 132.2249 132.5262 132.7209 133.6908 134.2186 135.8551 137.4594 138.3178 139.1565 140.8740 141.1924 141.2536 142.1328 143.5911 143.6254 144.0104 144.5908 144.8690 145.1864 145.2246 146.7427 147.5532 149.0280 150.8995 152.1042 152.4904 152.7830 152.8632 154.2330 156.0631 156.4023 165.3124 173.1504 611.2827 624.3654 625.8324 632.4244 633.8664 640.3801 648.5363</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="16">-0.121743 -0.037517 -0.028676 -0.037359 -0.121943 0.141986 -0.198654 0.167079 0.183651 0.149955 0.126491 0.126144 0.166921 0.150601 0.183712 0.149353</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="16">0.031129 0.141545 0.010757 0.141673 0.031092 0.071351 0.071746 0.044022 0.048268 0.060250 0.040104 0.039858 0.043989 0.087487 0.048282 0.088446</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="16">6.1217 6.0375 6.0287 6.0374 6.1219 5.8580 6.1987 0.8329 0.8163 0.8500 0.8735 0.8739 0.8331 0.8494 0.8163 0.8506</array>
                     <array dataType="xsd:double" dictRef="o:za" size="16">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="16">-0.1217 -0.0375 -0.0287 -0.0374 -0.1219 0.1420 -0.1987 0.1671 0.1837 0.1500 0.1265 0.1261 0.1669 0.1506 0.1837 0.1494</array>
                     <array dataType="xsd:double" dictRef="o:va" size="16">3.9145 3.9036 4.0180 3.9037 3.9149 3.7247 3.9070 0.9979 0.9833 0.9921 1.0008 1.0011 0.9980 0.9994 0.9832 0.9991</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="16">3.9145 3.9036 4.0180 3.9037 3.9149 3.7247 3.9070 0.9979 0.9833 0.9921 1.0008 1.0011 0.9980 0.9994 0.9832 0.9991</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="16">0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="16">1.6386 1.2484 0.9514 1.0680 0.9420 1.0684 0.9200 0.9119 1.6384 0.9419 1.2486 0.9515 0.9899 0.9305 0.9802 0.9808</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="16">0 1 0 5 0 7 1 2 1 8 2 3 2 13 2 15 3 4 3 14 4 5 4 12 5 6 6 9 6 10 6 11</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.028552636</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-272.116951290198</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.30937 -0.39928 -0.08991 1.56712 -2.03205 -0.46493 -0.10909 0.04364 -0.06545</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.47804</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.21509</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <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>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">93.15</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-272.11695129</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.13920472</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.00392294</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-271.97099109</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.00675549</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.13920472</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.14596020</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-271.97099109</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-271.97004688</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.00649485</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01286285</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01877073</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.03812843</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
