<?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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="60">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.623357"
                        y3="-0.690362"
                        z3="-0.038725"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.768922"
                        y3="2.306109"
                        z3="1.344791"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.068724"
                        y3="-2.171262"
                        z3="-0.715575"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.332332"
                        y3="-0.542987"
                        z3="0.890633"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.430509"
                        y3="-2.229126"
                        z3="-0.976654"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.563238"
                        y3="-2.488267"
                        z3="1.673727"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.32328"
                        y3="-0.4631"
                        z3="-0.559635"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.932155"
                        y3="-0.019443"
                        z3="-0.209821"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.046152"
                        y3="-1.101249"
                        z3="0.628658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.613332"
                        y3="1.216687"
                        z3="0.259029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.234327"
                        y3="1.528969"
                        z3="0.563473"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.427651"
                        y3="-1.645918"
                        z3="0.282196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.273288"
                        y3="0.539413"
                        z3="0.392962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.897141"
                        y3="-1.031504"
                        z3="-0.347205"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.630386"
                        y3="2.288171"
                        z3="0.482311"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.780743"
                        y3="2.777402"
                        z3="1.016727"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.075785"
                        y3="0.741048"
                        z3="0.642737"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.492395"
                        y3="1.989146"
                        z3="1.076754"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.449715"
                        y3="3.011049"
                        z3="1.265585"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.416898"
                        y3="-0.58465"
                        z3="-0.177669"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.790008"
                        y3="1.351145"
                        z3="1.092886"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.031995"
                        y3="1.13701"
                        z3="-0.380938"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.319289"
                        y3="-0.130302"
                        z3="-0.901488"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.986175"
                        y3="2.232567"
                        z3="-1.239615"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.537468"
                        y3="-0.266177"
                        z3="-2.272381"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.373175"
                        y3="-1.340144"
                        z3="-0.045717"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.203411"
                        y3="2.083721"
                        z3="-2.599776"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.477342"
                        y3="0.827251"
                        z3="-3.120315"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.453794"
                        y3="-1.540426"
                        z3="0.925257"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.450437"
                        y3="-2.316807"
                        z3="-0.142996"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.417304"
                        y3="-0.589305"
                        z3="1.812603"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.512281"
                        y3="-3.319558"
                        z3="-0.986866"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.279654"
                        y3="-1.181798"
                        z3="-1.380751"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.896582"
                        y3="0.38272"
                        z3="-0.93871"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.431005"
                        y3="-1.913889"
                        z3="1.024867"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.134128"
                        y3="-0.364468"
                        z3="1.434185"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.83137"
                        y3="-2.152296"
                        z3="1.163134"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.330765"
                        y3="-2.415781"
                        z3="-0.489735"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.421003"
                        y3="3.159101"
                        z3="-0.141788"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.604164"
                        y3="2.627038"
                        z3="1.519345"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.644711"
                        y3="1.964467"
                        z3="0.271197"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.484787"
                        y3="3.583905"
                        z3="1.170369"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.757518"
                        y3="-0.081597"
                        z3="0.487522"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.120014"
                        y3="3.983468"
                        z3="1.608126"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.123023"
                        y3="-0.127367"
                        z3="-1.123695"/>
                  <atom elementType="H"
                        id="a46"
                        x3="9.410595"
                        y3="-1.010903"
                        z3="-0.324148"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.510291"
                        y3="0.216481"
                        z3="0.559205"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.566506"
                        y3="0.412871"
                        z3="1.608838"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.678885"
                        y3="1.771688"
                        z3="1.56532"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.771826"
                        y3="3.218068"
                        z3="-0.844709"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.762364"
                        y3="-1.245656"
                        z3="-2.676198"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.160189"
                        y3="2.947808"
                        z3="-3.25022"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.647088"
                        y3="0.698817"
                        z3="-4.181558"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.514041"
                        y3="-3.208688"
                        z3="0.476873"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.044868"
                        y3="-1.46667"
                        z3="1.654303"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.067506"
                        y3="-0.577413"
                        z3="2.845517"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.004726"
                        y3="0.305937"
                        z3="1.62624"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.290541"
                        y3="-3.05025"
                        z3="-1.667059"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-0.096058"
                        y3="-3.498599"
                        z3="0.005495"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.994637"
                        y3="-4.229094"
                        z3="-1.348399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C26H28O6">
                  <atomArray count="26 28 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2745999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.6234,-.6904,-.0387;-1.7689,2.3061,1.3448;3.0687,-2.1713,-.7156;-5.3323,-.543,.8906;-1.4305,-2.2291,-.9767;-4.5632,-2.4883,1.6737;5.3233,-.4631,-.5596;3.9322,-.0194,-.2098;6.0462,-1.1012,.6287;3.6133,1.2167,.259;2.2343,1.529,.5635;7.4277,-1.6459,.2822;1.2733,.5394,.393;2.8971,-1.0315,-.3472;4.6304,2.2882,.4823;1.7807,2.7774,1.0167;-.0758,.741,.6427;-.4924,1.9891,1.0768;.4497,3.011,1.2656;8.4169,-.5847,-.1777;-2.79,1.3511,1.0929;-3.032,1.137,-.3809;-3.3193,-.1303,-.9015;-2.9862,2.2326,-1.2396;-3.5375,-.2662,-2.2724;-3.3732,-1.3401,-.0457;-3.2034,2.0837,-2.5998;-3.4773,.8273,-3.1203;-4.4538,-1.5404,.9253;-2.4504,-2.3168,-.143;-6.4173,-.5893,1.8126;-.5123,-3.3196,-.9869;5.2797,-1.1818,-1.3808;5.8966,.3827,-.9387;5.431,-1.9139,1.0249;6.1341,-.3645,1.4342;7.8314,-2.1523,1.1631;7.3308,-2.4158,-.4897;4.421,3.1591,-.1418;4.6042,2.627,1.5193;5.6447,1.9645,.2712;2.4848,3.5839,1.1704;-.7575,-.0816,.4875;.12,3.9835,1.6081;8.123,-.1274,-1.1237;9.4106,-1.0109,-.3241;8.5103,.2165,.5592;-2.5665,.4129,1.6088;-3.6789,1.7717,1.5653;-2.7718,3.2181,-.8447;-3.7624,-1.2457,-2.6762;-3.1602,2.9478,-3.2502;-3.6471,.6988,-4.1816;-2.514,-3.2087,.4769;-7.0449,-1.4667,1.6543;-6.0675,-.5774,2.8455;-7.0047,.3059,1.6262;.2905,-3.0503,-1.6671;-.0961,-3.4986,.0055;-.9946,-4.2291,-1.3484;</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-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</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">0.804272</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">0.250000</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">1876</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">inp</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">0</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">232</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1384</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3228.3099606728 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">1.000e-04</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-07</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">off</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">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 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-07 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-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</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">4.612e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.744 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">0.454 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.207 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.62335741"
                                 y3="-0.69036175"
                                 z3="-0.03872452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.76892223"
                                 y3="2.30610928"
                                 z3="1.34479082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.06872358"
                                 y3="-2.17126244"
                                 z3="-0.71557494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.3323315"
                                 y3="-0.5429872"
                                 z3="0.89063301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.43050907"
                                 y3="-2.22912552"
                                 z3="-0.97665445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.56323784"
                                 y3="-2.48826664"
                                 z3="1.67372655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.32328048"
                                 y3="-0.46310012"
                                 z3="-0.55963515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.932155"
                                 y3="-0.01944294"
                                 z3="-0.20982097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.04615241"
                                 y3="-1.10124949"
                                 z3="0.6286581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.61333211"
                                 y3="1.21668699"
                                 z3="0.25902942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.23432672"
                                 y3="1.52896878"
                                 z3="0.56347295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.42765132"
                                 y3="-1.64591833"
                                 z3="0.28219599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.27328843"
                                 y3="0.53941289"
                                 z3="0.39296151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.89714113"
                                 y3="-1.03150386"
                                 z3="-0.34720543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.63038605"
                                 y3="2.28817139"
                                 z3="0.4823109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.7807426"
                                 y3="2.77740175"
                                 z3="1.01672675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.07578475"
                                 y3="0.7410482"
                                 z3="0.64273719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.49239476"
                                 y3="1.9891462"
                                 z3="1.0767535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.44971491"
                                 y3="3.01104926"
                                 z3="1.26558512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.41689807"
                                 y3="-0.58465038"
                                 z3="-0.1776689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.79000826"
                                 y3="1.35114508"
                                 z3="1.09288561">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.03199543"
                                 y3="1.13700964"
                                 z3="-0.38093766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.31928893"
                                 y3="-0.13030197"
                                 z3="-0.90148842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.98617497"
                                 y3="2.23256679"
                                 z3="-1.23961501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.5374681"
                                 y3="-0.26617743"
                                 z3="-2.27238146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.37317454"
                                 y3="-1.34014382"
                                 z3="-0.04571709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.20341058"
                                 y3="2.08372073"
                                 z3="-2.59977627">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.47734216"
                                 y3="0.82725149"
                                 z3="-3.12031483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.45379406"
                                 y3="-1.54042559"
                                 z3="0.9252571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.45043713"
                                 y3="-2.31680699"
                                 z3="-0.14299598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.41730427"
                                 y3="-0.58930527"
                                 z3="1.81260348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.51228122"
                                 y3="-3.31955842"
                                 z3="-0.98686562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.27965392"
                                 y3="-1.18179751"
                                 z3="-1.38075069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.8965821"
                                 y3="0.3827196"
                                 z3="-0.93870993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.43100539"
                                 y3="-1.91388883"
                                 z3="1.02486679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.13412797"
                                 y3="-0.3644683"
                                 z3="1.43418538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.83136985"
                                 y3="-2.15229647"
                                 z3="1.16313365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.33076502"
                                 y3="-2.41578072"
                                 z3="-0.48973477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.4210027"
                                 y3="3.1591012"
                                 z3="-0.14178789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.60416426"
                                 y3="2.62703763"
                                 z3="1.51934469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.644711"
                                 y3="1.9644674"
                                 z3="0.27119712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.48478678"
                                 y3="3.58390481"
                                 z3="1.17036915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.75751819"
                                 y3="-0.08159747"
                                 z3="0.48752222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.12001439"
                                 y3="3.98346841"
                                 z3="1.60812626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.12302333"
                                 y3="-0.12736715"
                                 z3="-1.12369475">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.41059461"
                                 y3="-1.01090309"
                                 z3="-0.32414752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.51029113"
                                 y3="0.21648063"
                                 z3="0.55920517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.56650591"
                                 y3="0.41287147"
                                 z3="1.60883775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.67888465"
                                 y3="1.77168813"
                                 z3="1.56532038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.77182597"
                                 y3="3.21806815"
                                 z3="-0.84470862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.76236409"
                                 y3="-1.24565619"
                                 z3="-2.67619822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.16018858"
                                 y3="2.94780839"
                                 z3="-3.25021953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.64708761"
                                 y3="0.69881656"
                                 z3="-4.1815577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.51404073"
                                 y3="-3.20868817"
                                 z3="0.47687295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.04486805"
                                 y3="-1.4666697"
                                 z3="1.65430293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.06750616"
                                 y3="-0.57741318"
                                 z3="2.84551664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.00472567"
                                 y3="0.30593749"
                                 z3="1.62624033">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.29054109"
                                 y3="-3.05024978"
                                 z3="-1.66705944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.09605764"
                                 y3="-3.49859879"
                                 z3="0.00549478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.99463726"
                                 y3="-4.22909425"
                                 z3="-1.34839927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C26H28O6">
                           <atomArray count="26 28 6" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2745999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.6234,-.6904,-.0387;-1.7689,2.3061,1.3448;3.0687,-2.1713,-.7156;-5.3323,-.543,.8906;-1.4305,-2.2291,-.9767;-4.5632,-2.4883,1.6737;5.3233,-.4631,-.5596;3.9322,-.0194,-.2098;6.0462,-1.1012,.6287;3.6133,1.2167,.259;2.2343,1.529,.5635;7.4277,-1.6459,.2822;1.2733,.5394,.393;2.8971,-1.0315,-.3472;4.6304,2.2882,.4823;1.7807,2.7774,1.0167;-.0758,.741,.6427;-.4924,1.9891,1.0768;.4497,3.011,1.2656;8.4169,-.5847,-.1777;-2.79,1.3511,1.0929;-3.032,1.137,-.3809;-3.3193,-.1303,-.9015;-2.9862,2.2326,-1.2396;-3.5375,-.2662,-2.2724;-3.3732,-1.3401,-.0457;-3.2034,2.0837,-2.5998;-3.4773,.8273,-3.1203;-4.4538,-1.5404,.9253;-2.4504,-2.3168,-.143;-6.4173,-.5893,1.8126;-.5123,-3.3196,-.9869;5.2797,-1.1818,-1.3808;5.8966,.3827,-.9387;5.431,-1.9139,1.0249;6.1341,-.3645,1.4342;7.8314,-2.1523,1.1631;7.3308,-2.4158,-.4897;4.421,3.1591,-.1418;4.6042,2.627,1.5193;5.6447,1.9645,.2712;2.4848,3.5839,1.1704;-.7575,-.0816,.4875;.12,3.9835,1.6081;8.123,-.1274,-1.1237;9.4106,-1.0109,-.3241;8.5103,.2165,.5592;-2.5665,.4129,1.6088;-3.6789,1.7717,1.5653;-2.7718,3.2181,-.8447;-3.7624,-1.2457,-2.6762;-3.1602,2.9478,-3.2502;-3.6471,.6988,-4.1816;-2.514,-3.2087,.4769;-7.0449,-1.4667,1.6543;-6.0675,-.5774,2.8455;-7.0047,.3059,1.6262;.2905,-3.0502,-1.6671;-.0961,-3.4986,.0055;-.9946,-4.2291,-1.3484;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="1.623357"
                        y3="-0.690362"
                        z3="-0.038725"/>
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                        id="a2"
                        x3="-1.768922"
                        y3="2.306109"
                        z3="1.344791"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.068724"
                        y3="-2.171262"
                        z3="-0.715575"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.332332"
                        y3="-0.542987"
                        z3="0.890633"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.430509"
                        y3="-2.229126"
                        z3="-0.976654"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.563238"
                        y3="-2.488267"
                        z3="1.673727"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.32328"
                        y3="-0.4631"
                        z3="-0.559635"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.932155"
                        y3="-0.019443"
                        z3="-0.209821"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.046152"
                        y3="-1.101249"
                        z3="0.628658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.613332"
                        y3="1.216687"
                        z3="0.259029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.234327"
                        y3="1.528969"
                        z3="0.563473"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.427651"
                        y3="-1.645918"
                        z3="0.282196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.273288"
                        y3="0.539413"
                        z3="0.392962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.897141"
                        y3="-1.031504"
                        z3="-0.347205"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.630386"
                        y3="2.288171"
                        z3="0.482311"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.780743"
                        y3="2.777402"
                        z3="1.016727"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.075785"
                        y3="0.741048"
                        z3="0.642737"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.492395"
                        y3="1.989146"
                        z3="1.076754"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.449715"
                        y3="3.011049"
                        z3="1.265585"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.416898"
                        y3="-0.58465"
                        z3="-0.177669"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.790008"
                        y3="1.351145"
                        z3="1.092886"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.031995"
                        y3="1.13701"
                        z3="-0.380938"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.319289"
                        y3="-0.130302"
                        z3="-0.901488"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.986175"
                        y3="2.232567"
                        z3="-1.239615"/>
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                        id="a25"
                        x3="-3.537468"
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                        z3="-2.272381"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.373175"
                        y3="-1.340144"
                        z3="-0.045717"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.203411"
                        y3="2.083721"
                        z3="-2.599776"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.477342"
                        y3="0.827251"
                        z3="-3.120315"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.453794"
                        y3="-1.540426"
                        z3="0.925257"/>
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                        id="a30"
                        x3="-2.450437"
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                        z3="-0.142996"/>
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                        id="a31"
                        x3="-6.417304"
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                        z3="1.812603"/>
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                        id="a32"
                        x3="-0.512281"
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                        z3="-0.986866"/>
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                        id="a33"
                        x3="5.279654"
                        y3="-1.181798"
                        z3="-1.380751"/>
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                        id="a34"
                        x3="5.896582"
                        y3="0.38272"
                        z3="-0.93871"/>
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                        id="a35"
                        x3="5.431005"
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                        id="a36"
                        x3="6.134128"
                        y3="-0.364468"
                        z3="1.434185"/>
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                        id="a37"
                        x3="7.83137"
                        y3="-2.152296"
                        z3="1.163134"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.330765"
                        y3="-2.415781"
                        z3="-0.489735"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.421003"
                        y3="3.159101"
                        z3="-0.141788"/>
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                        id="a40"
                        x3="4.604164"
                        y3="2.627038"
                        z3="1.519345"/>
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                        id="a41"
                        x3="5.644711"
                        y3="1.964467"
                        z3="0.271197"/>
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                        id="a42"
                        x3="2.484787"
                        y3="3.583905"
                        z3="1.170369"/>
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                        id="a43"
                        x3="-0.757518"
                        y3="-0.081597"
                        z3="0.487522"/>
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                        id="a44"
                        x3="0.120014"
                        y3="3.983468"
                        z3="1.608126"/>
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                        id="a45"
                        x3="8.123023"
                        y3="-0.127367"
                        z3="-1.123695"/>
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                        id="a46"
                        x3="9.410595"
                        y3="-1.010903"
                        z3="-0.324148"/>
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                        id="a47"
                        x3="8.510291"
                        y3="0.216481"
                        z3="0.559205"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.566506"
                        y3="0.412871"
                        z3="1.608838"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.678885"
                        y3="1.771688"
                        z3="1.56532"/>
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                        id="a50"
                        x3="-2.771826"
                        y3="3.218068"
                        z3="-0.844709"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.762364"
                        y3="-1.245656"
                        z3="-2.676198"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.160189"
                        y3="2.947808"
                        z3="-3.25022"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.647088"
                        y3="0.698817"
                        z3="-4.181558"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.514041"
                        y3="-3.208688"
                        z3="0.476873"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.044868"
                        y3="-1.46667"
                        z3="1.654303"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.067506"
                        y3="-0.577413"
                        z3="2.845517"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.004726"
                        y3="0.305937"
                        z3="1.62624"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.290541"
                        y3="-3.05025"
                        z3="-1.667059"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-0.096058"
                        y3="-3.498599"
                        z3="0.005495"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.994637"
                        y3="-4.229094"
                        z3="-1.348399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C26H28O6">
                  <atomArray count="26 28 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2745999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.6234,-.6904,-.0387;-1.7689,2.3061,1.3448;3.0687,-2.1713,-.7156;-5.3323,-.543,.8906;-1.4305,-2.2291,-.9767;-4.5632,-2.4883,1.6737;5.3233,-.4631,-.5596;3.9322,-.0194,-.2098;6.0462,-1.1012,.6287;3.6133,1.2167,.259;2.2343,1.529,.5635;7.4277,-1.6459,.2822;1.2733,.5394,.393;2.8971,-1.0315,-.3472;4.6304,2.2882,.4823;1.7807,2.7774,1.0167;-.0758,.741,.6427;-.4924,1.9891,1.0768;.4497,3.011,1.2656;8.4169,-.5847,-.1777;-2.79,1.3511,1.0929;-3.032,1.137,-.3809;-3.3193,-.1303,-.9015;-2.9862,2.2326,-1.2396;-3.5375,-.2662,-2.2724;-3.3732,-1.3401,-.0457;-3.2034,2.0837,-2.5998;-3.4773,.8273,-3.1203;-4.4538,-1.5404,.9253;-2.4504,-2.3168,-.143;-6.4173,-.5893,1.8126;-.5123,-3.3196,-.9869;5.2797,-1.1818,-1.3808;5.8966,.3827,-.9387;5.431,-1.9139,1.0249;6.1341,-.3645,1.4342;7.8314,-2.1523,1.1631;7.3308,-2.4158,-.4897;4.421,3.1591,-.1418;4.6042,2.627,1.5193;5.6447,1.9645,.2712;2.4848,3.5839,1.1704;-.7575,-.0816,.4875;.12,3.9835,1.6081;8.123,-.1274,-1.1237;9.4106,-1.0109,-.3241;8.5103,.2165,.5592;-2.5665,.4129,1.6088;-3.6789,1.7717,1.5653;-2.7718,3.2181,-.8447;-3.7624,-1.2457,-2.6762;-3.1602,2.9478,-3.2502;-3.6471,.6988,-4.1816;-2.514,-3.2087,.4769;-7.0449,-1.4667,1.6543;-6.0675,-.5774,2.8455;-7.0047,.3059,1.6262;.2905,-3.0503,-1.6671;-.0961,-3.4986,.0055;-.9946,-4.2291,-1.3484;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.6280 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3518</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2965.1836</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1692.0423</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1459.13859131</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3228.30996067</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4687.44855198</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8407.93342967</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3720.48487769</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03972030</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2911.97351044</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1452.83491913</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00433888</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">116.000159415271</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">116.000159415271</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">232.000318830541</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-140.267722792763</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1384">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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92.9950 93.0650 93.1311 93.2485 93.3539 93.4053 93.5259 93.5858 93.8448 93.8799 93.9295 94.0767 94.2618 94.3445 94.4548 94.5280 94.6375 94.6609 94.7258 94.9031 95.0035 95.1072 95.2779 95.4230 95.4887 95.6590 95.7993 95.8822 96.0872 96.1162 96.1764 96.3459 96.4393 96.5217 96.6109 96.7651 96.8440 97.0118 97.3426 97.3691 97.4713 97.6795 97.7386 97.8075 97.9282 98.0246 98.1782 98.2537 98.3312 98.4893 98.5280 98.6104 98.6727 98.7533 98.7683 99.0366 99.1240 99.2574 99.4483 99.6051 99.7614 99.8595 99.9427 100.0769 100.1266 100.2469 100.3373 100.4096 100.7658 100.9039 100.9854 101.1350 101.1744 101.3412 101.5968 101.6131 101.7740 101.9862 102.2440 102.3641 102.3878 102.5134 102.7023 102.8004 102.8267 103.0598 103.1303 103.1959 103.2400 103.4183 103.5920 103.7197 103.8658 103.9329 104.0578 104.0954 104.2154 104.4110 104.5633 104.8647 105.0988 105.1749 105.2003 105.3901 105.5957 105.7789 105.9102 106.0868 106.3029 106.3931 106.4219 106.6151 106.6632 106.7090 106.8594 107.0781 107.1114 107.1856 107.2864 107.4535 107.5779 107.8740 107.8996 108.0619 108.1921 108.3440 108.4222 108.6529 108.6735 108.7832 108.8333 108.8982 109.0762 109.3314 109.3992 109.4366 109.5851 109.6863 109.8950 110.0642 110.2645 110.3689 110.5013 110.6170 110.8539 110.9566 111.1496 111.2379 111.3542 111.4611 111.5047 111.5806 111.6113 111.9862 112.0198 112.2919 112.4461 112.4970 112.6004 112.7260 112.9136 113.0200 113.1001 113.2718 113.3822 113.5318 113.6235 113.6514 113.8816 113.9559 114.1636 114.2936 114.3472 114.4303 114.6216 114.6586 114.8268 114.8610 114.9277 115.3217 115.3669 115.5654 115.6166 115.8772 115.9019 116.1115 116.1907 116.2875 116.3942 116.4508 116.6065 116.8013 116.9053 117.0355 117.2086 117.3497 117.4281 117.5838 117.7372 117.8056 117.8660 118.0344 118.0955 118.2079 118.3247 118.4093 118.5763 118.6809 118.8612 118.9341 119.0115 119.0237 119.1741 119.2851 119.4872 119.5573 119.8202 119.9254 120.1515 120.2601 120.3721 120.4580 120.5978 120.9163 121.0473 121.1779 121.4237 121.5721 121.6500 121.7528 122.0485 122.1629 122.2227 122.3658 122.4809 122.6496 122.7750 122.9680 123.0505 123.1034 123.3715 123.6778 124.0485 124.1542 124.3429 124.6476 124.9981 125.2767 125.4396 125.4984 125.5860 125.6966 126.1083 126.1848 126.4330 126.6361 126.6610 126.7856 127.0136 127.1215 127.1462 127.4127 127.5154 127.6812 128.0495 128.2754 128.3157 128.4104 128.6776 129.0105 129.3152 129.5808 129.6252 129.7591 129.9766 130.2119 130.4189 130.7095 130.7598 130.8252 130.8843 131.1490 131.2313 131.2747 131.4920 131.6153 131.8901 132.0727 132.5912 132.8543 132.9048 133.0313 133.0759 133.2551 133.3397 133.6695 133.7561 134.0527 134.2166 134.3986 134.6353 134.9452 135.2451 135.4762 135.6559 135.8097 135.8841 135.9358 136.1385 136.4103 136.6205 136.7803 136.8955 137.2800 137.6446 137.8960 138.0373 138.1859 138.5071 138.6632 138.8150 139.1226 139.2478 139.4618 139.8595 139.8947 140.3553 140.5744 140.7189 140.8519 141.0427 141.2845 141.3249 141.3638 141.7699 142.0247 142.1083 142.4179 142.6158 142.7567 142.8791 143.1420 143.3139 143.5478 143.8387 143.9175 144.0035 144.1907 144.2352 144.3396 144.7236 144.9047 145.2512 145.3065 145.4344 145.7753 145.9268 146.1241 146.3179 146.4585 146.5542 146.7985 146.8182 147.1531 147.4154 147.5536 147.8352 148.0650 148.2834 148.3143 148.5075 148.9254 149.0488 149.1536 149.3627 149.4813 149.6723 149.8111 150.0364 150.3835 150.4631 150.6876 150.7998 151.1008 151.5048 151.6651 151.8491 152.1715 152.5295 152.5885 152.7784 152.9888 153.0900 153.2442 153.3474 153.5977 153.6913 154.1194 154.2491 154.4274 154.6327 154.8371 154.9135 154.9985 155.2025 155.4123 155.5304 155.7942 156.0103 156.3557 156.6928 156.9002 157.2057 157.2261 157.5010 157.6817 157.8324 158.0841 158.4823 158.6117 158.7621 159.1777 159.4219 159.6959 159.9785 160.5471 161.0157 161.3063 161.8783 162.4845 163.0405 163.3149 163.5701 163.8478 164.6466 164.9381 165.3528 165.5787 165.9793 167.0489 167.5182 167.7658 168.7005 169.2006 169.4749 170.6071 170.9836 172.0201 172.2744 172.6655 174.4115 174.7940 175.9868 176.7903 178.3546 178.5739 179.1639 179.6449 180.9536 181.8355 182.2556 182.7672 182.9021 183.2613 186.2309 186.3537 186.5981 187.0920 187.2676 187.9350 188.3908 188.5363 188.8617 190.4758 190.6158 191.3666 192.0812 192.3044 193.3467 193.6943 194.9927 195.9122 196.6984 198.6597 200.5021 201.8263 203.1351 205.1240 205.3707 206.1147 207.0623 207.5563 209.1330 619.0975 620.9650 627.8118 628.3612 632.5970 633.0664 633.8589 635.4204 636.2009 636.8373 637.4389 638.0519 639.4792 639.8246 640.0294 640.2974 642.3703 642.6749 643.9533 645.6275 646.4002 646.9402 647.6466 649.7820 658.7938 660.4222 1199.2651 1200.4519 1208.3067 1209.6065 1214.3615 1214.7012</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="60">-0.242150 -0.322472 -0.474076 -0.284129 -0.285597 -0.490723 -0.133385 0.035061 -0.128117 -0.011507 -0.040503 -0.108090 0.091804 0.373219 -0.288489 -0.099554 -0.118063 0.291824 -0.260365 -0.283675 0.090278 -0.137529 0.059589 -0.148892 -0.207541 -0.180437 -0.164040 -0.155170 0.495950 0.254192 -0.139924 -0.146626 0.090904 0.096444 0.084717 0.077383 0.068223 0.058869 0.117879 0.114656 0.096212 0.153707 0.113448 0.136630 0.081604 0.094010 0.080348 0.127608 0.123532 0.139327 0.142915 0.157270 0.155865 0.109587 0.120241 0.116727 0.123667 0.120044 0.122065 0.135256</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="60">8.2421 8.3225 8.4741 8.2841 8.2856 8.4907 6.1334 5.9649 6.1281 6.0115 6.0405 6.1081 5.9082 5.6268 6.2885 6.0996 6.1181 5.7082 6.2604 6.2837 5.9097 6.1375 5.9404 6.1489 6.2075 6.1804 6.1640 6.1552 5.5040 5.7458 6.1399 6.1466 0.9091 0.9036 0.9153 0.9226 0.9318 0.9411 0.8821 0.8853 0.9038 0.8463 0.8866 0.8634 0.9184 0.9060 0.9197 0.8724 0.8765 0.8607 0.8571 0.8427 0.8441 0.8904 0.8798 0.8833 0.8763 0.8800 0.8779 0.8647</array>
                     <array dataType="xsd:double" dictRef="o:za" size="60">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="60">-0.2421 -0.3225 -0.4741 -0.2841 -0.2856 -0.4907 -0.1334 0.0351 -0.1281 -0.0115 -0.0405 -0.1081 0.0918 0.3732 -0.2885 -0.0996 -0.1181 0.2918 -0.2604 -0.2837 0.0903 -0.1375 0.0596 -0.1489 -0.2075 -0.1804 -0.1640 -0.1552 0.4960 0.2542 -0.1399 -0.1466 0.0909 0.0964 0.0847 0.0774 0.0682 0.0589 0.1179 0.1147 0.0962 0.1537 0.1134 0.1366 0.0816 0.0940 0.0803 0.1276 0.1235 0.1393 0.1429 0.1573 0.1559 0.1096 0.1202 0.1167 0.1237 0.1200 0.1221 0.1353</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">2.2086 2.0890 2.0395 2.1176 2.1177 2.0274 3.8198 3.4491 3.8523 3.7532 3.7518 3.8824 4.1683 4.2501 3.9478 3.8912 3.8139 3.8078 4.0566 3.9290 3.7926 3.6525 3.4748 3.8996 3.9795 3.4559 3.9128 3.9033 4.1225 3.9301 3.8755 3.8490 1.0227 0.9982 1.0201 1.0083 1.0076 1.0086 0.9942 0.9927 1.0075 0.9938 1.0289 1.0150 0.9979 1.0049 1.0003 0.9961 0.9916 1.0136 1.0068 0.9909 0.9916 1.0302 0.9938 0.9928 0.9959 1.0008 0.9885 0.9884</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">2.2086 2.0890 2.0395 2.1176 2.1177 2.0274 3.8198 3.4491 3.8523 3.7532 3.7518 3.8824 4.1683 4.2501 3.9478 3.8912 3.8139 3.8078 4.0566 3.9290 3.7926 3.6525 3.4748 3.8996 3.9795 3.4559 3.9128 3.9033 4.1225 3.9301 3.8755 3.8490 1.0227 0.9982 1.0201 1.0083 1.0076 1.0086 0.9942 0.9927 1.0075 0.9938 1.0289 1.0150 0.9979 1.0049 1.0003 0.9961 0.9916 1.0136 1.0068 0.9909 0.9916 1.0302 0.9938 0.9928 0.9959 1.0008 0.9885 0.9884</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="60">-0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -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="62">1.0397 1.1176 1.0681 0.8924 1.9534 1.2098 0.8806 1.1835 0.8721 1.8759 0.8973 0.9098 0.9950 1.0160 1.5985 1.0804 0.9349 1.0081 1.0102 1.0693 0.9667 1.4430 1.2743 0.9309 1.0088 1.0078 1.4049 0.9867 0.9897 0.9974 1.5716 0.9510 1.3390 0.9441 1.3070 0.9967 0.9912 0.9983 0.9932 0.8837 1.0339 0.9638 1.2904 1.4079 1.3799 0.8456 1.4264 0.9907 1.4587 0.9872 1.0735 1.7299 1.3991 0.9822 0.9814 0.9691 0.9797 0.9809 0.9820 0.9818 0.9817 0.9777</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="62">0 12 0 13 1 17 1 20 2 13 3 28 3 30 4 29 4 31 5 28 6 7 6 8 6 32 6 33 7 9 7 13 8 11 8 34 8 35 9 10 9 14 10 12 10 15 11 19 11 36 11 37 12 16 14 38 14 39 14 40 15 18 15 41 16 17 16 42 17 18 18 43 19 44 19 45 19 46 20 21 20 47 20 48 21 22 21 23 22 24 22 25 23 26 23 49 24 27 24 50 25 28 25 29 26 27 26 51 27 52 29 53 30 54 30 55 30 56 31 57 31 58 31 59</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.032366016</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1459.170957324021</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">35.11304 -34.62067 0.49237 -0.91473 2.88865 1.97392 0.34582 -0.15959 0.18623</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.04291</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.19265</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
