<?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="2.029554"
                        y3="1.529027"
                        z3="-1.225165"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.088859"
                        y3="1.698979"
                        z3="1.111761"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.848682"
                        y3="1.484765"
                        z3="-2.421667"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.78433"
                        y3="-0.152458"
                        z3="1.12258"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.599655"
                        y3="-1.863172"
                        z3="0.060839"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.557495"
                        y3="-0.997867"
                        z3="2.787333"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.510309"
                        y3="0.426055"
                        z3="-0.415721"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.050005"
                        y3="0.701716"
                        z3="-0.192116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.840401"
                        y3="-0.840368"
                        z3="-1.215947"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.370557"
                        y3="0.476004"
                        z3="0.965016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.960188"
                        y3="0.789838"
                        z3="1.035433"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.541711"
                        y3="-2.168856"
                        z3="-0.520711"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.33083"
                        y3="1.314183"
                        z3="-0.086559"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.350714"
                        y3="1.24841"
                        z3="-1.341133"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.994592"
                        y3="-0.12445"
                        z3="2.181643"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.161674"
                        y3="0.592982"
                        z3="2.173074"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.017262"
                        y3="1.641732"
                        z3="-0.122106"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.774497"
                        y3="1.433964"
                        z3="1.019397"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.176127"
                        y3="0.904338"
                        z3="2.171852"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.089339"
                        y3="-2.62324"
                        z3="-0.583652"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.816907"
                        y3="2.031071"
                        z3="-0.056777"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.893602"
                        y3="0.940537"
                        z3="-1.098357"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.8734"
                        y3="-0.429651"
                        z3="-0.806297"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.033845"
                        y3="1.350705"
                        z3="-2.422165"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.992438"
                        y3="-1.34143"
                        z3="-1.856431"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.692589"
                        y3="-0.961655"
                        z3="0.564603"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.161949"
                        y3="0.434829"
                        z3="-3.453627"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.139321"
                        y3="-0.922339"
                        z3="-3.16854"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.685672"
                        y3="-0.720076"
                        z3="1.610153"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.590341"
                        y3="-1.650974"
                        z3="0.913535"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.823318"
                        y3="0.179484"
                        z3="2.040934"/>
                  <atom elementType="C"
                        id="a32"
                        x3="0.482455"
                        y3="-2.661743"
                        z3="0.53367"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.943546"
                        y3="1.28082"
                        z3="-0.940523"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.032759"
                        y3="0.379436"
                        z3="0.539222"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.910375"
                        y3="-0.798277"
                        z3="-1.433292"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.3396"
                        y3="-0.815642"
                        z3="-2.187491"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.159118"
                        y3="-2.940575"
                        z3="-0.98769"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.870635"
                        y3="-2.11785"
                        z3="0.521859"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.054332"
                        y3="-0.324525"
                        z3="2.06647"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.868595"
                        y3="0.530418"
                        z3="3.045556"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.504373"
                        y3="-1.06949"
                        z3="2.425811"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.596439"
                        y3="0.180359"
                        z3="3.072764"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.430908"
                        y3="2.049797"
                        z3="-1.034379"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.779293"
                        y3="0.734269"
                        z3="3.054329"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.97306"
                        y3="-3.618869"
                        z3="-0.152424"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.739472"
                        y3="-2.671988"
                        z3="-1.617072"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.417738"
                        y3="-1.958094"
                        z3="-0.044543"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.81735"
                        y3="2.278824"
                        z3="0.301236"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.415396"
                        y3="2.942727"
                        z3="-0.510401"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.033096"
                        y3="2.410978"
                        z3="-2.647642"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.982353"
                        y3="-2.401041"
                        z3="-1.633302"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.269313"
                        y3="0.780503"
                        z3="-4.473345"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.233187"
                        y3="-1.652157"
                        z3="-3.96195"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.473621"
                        y3="-2.049134"
                        z3="1.91838"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.482092"
                        y3="0.889935"
                        z3="2.793871"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.608945"
                        y3="0.639619"
                        z3="1.448254"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.221894"
                        y3="-0.707174"
                        z3="2.533856"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.966932"
                        y3="-2.201516"
                        z3="1.396763"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.142453"
                        y3="-3.663532"
                        z3="0.801432"/>
                  <atom elementType="H"
                        id="a60"
                        x3="1.195885"
                        y3="-2.734866"
                        z3="-0.2823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a18" 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 a34" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" 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 a37" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" 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 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" 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 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" 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:2.0296,1.529,-1.2252;-2.0889,1.699,1.1118;3.8487,1.4848,-2.4217;-4.7843,-.1525,1.1226;-.5997,-1.8632,.0608;-3.5575,-.9979,2.7873;5.5103,.4261,-.4157;4.05,.7017,-.1921;5.8404,-.8404,-1.2159;3.3706,.476,.965;1.9602,.7898,1.0354;5.5417,-2.1689,-.5207;1.3308,1.3142,-.0866;3.3507,1.2484,-1.3411;3.9946,-.1245,2.1816;1.1617,.593,2.1731;-.0173,1.6417,-.1221;-.7745,1.434,1.0194;-.1761,.9043,2.1719;4.0893,-2.6232,-.5837;-2.8169,2.0311,-.0568;-2.8936,.9405,-1.0984;-2.8734,-.4297,-.8063;-3.0338,1.3507,-2.4222;-2.9924,-1.3414,-1.8564;-2.6926,-.9617,.5646;-3.1619,.4348,-3.4536;-3.1393,-.9223,-3.1685;-3.6857,-.7201,1.6102;-1.5903,-1.651,.9135;-5.8233,.1795,2.0409;.4825,-2.6617,.5337;5.9435,1.2808,-.9405;6.0328,.3794,.5392;6.9104,-.7983,-1.4333;5.3396,-.8156,-2.1875;6.1591,-2.9406,-.9877;5.8706,-2.1178,.5219;5.0543,-.3245,2.0665;3.8686,.5304,3.0456;3.5044,-1.0695,2.4258;1.5964,.1804,3.0728;-.4309,2.0498,-1.0344;-.7793,.7343,3.0543;3.9731,-3.6189,-.1524;3.7395,-2.672,-1.6171;3.4177,-1.9581,-.0445;-3.8173,2.2788,.3012;-2.4154,2.9427,-.5104;-3.0331,2.411,-2.6476;-2.9824,-2.401,-1.6333;-3.2693,.7805,-4.4733;-3.2332,-1.6522,-3.9619;-1.4736,-2.0491,1.9184;-5.4821,.8899,2.7939;-6.6089,.6396,1.4483;-6.2219,-.7072,2.5339;.9669,-2.2015,1.3968;.1425,-3.6635,.8014;1.1959,-2.7349,-.2823;</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">3395.0480624259 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">4.085e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.489 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">0.448 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.947 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="2.02955429"
                                 y3="1.52902677"
                                 z3="-1.22516452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.0888592"
                                 y3="1.69897889"
                                 z3="1.11176092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.84868192"
                                 y3="1.48476532"
                                 z3="-2.4216673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.78433021"
                                 y3="-0.15245755"
                                 z3="1.12258023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.59965508"
                                 y3="-1.86317167"
                                 z3="0.06083915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.55749476"
                                 y3="-0.99786737"
                                 z3="2.787333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.51030904"
                                 y3="0.42605461"
                                 z3="-0.41572098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.05000492"
                                 y3="0.70171554"
                                 z3="-0.19211557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.84040059"
                                 y3="-0.84036777"
                                 z3="-1.21594703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.3705567"
                                 y3="0.47600412"
                                 z3="0.96501648">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.96018812"
                                 y3="0.78983792"
                                 z3="1.03543284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.54171137"
                                 y3="-2.168856"
                                 z3="-0.52071111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.33082975"
                                 y3="1.31418283"
                                 z3="-0.08655891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.35071432"
                                 y3="1.24840975"
                                 z3="-1.34113284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.9945916"
                                 y3="-0.12444968"
                                 z3="2.1816431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.1616741"
                                 y3="0.59298239"
                                 z3="2.1730743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.01726246"
                                 y3="1.64173153"
                                 z3="-0.12210646">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.77449704"
                                 y3="1.43396427"
                                 z3="1.01939738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.17612665"
                                 y3="0.90433821"
                                 z3="2.17185221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.08933922"
                                 y3="-2.62323965"
                                 z3="-0.58365168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.8169069"
                                 y3="2.03107057"
                                 z3="-0.05677701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.8936023"
                                 y3="0.94053749"
                                 z3="-1.09835683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.87340006"
                                 y3="-0.42965062"
                                 z3="-0.80629741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.03384539"
                                 y3="1.35070462"
                                 z3="-2.422165">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.99243836"
                                 y3="-1.34142978"
                                 z3="-1.85643075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.69258891"
                                 y3="-0.96165545"
                                 z3="0.56460345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.16194905"
                                 y3="0.43482898"
                                 z3="-3.45362731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.13932145"
                                 y3="-0.92233885"
                                 z3="-3.16854013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.68567179"
                                 y3="-0.72007596"
                                 z3="1.61015335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.59034137"
                                 y3="-1.65097448"
                                 z3="0.91353517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.8233183"
                                 y3="0.17948353"
                                 z3="2.04093378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.4824552"
                                 y3="-2.66174306"
                                 z3="0.53367039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.94354613"
                                 y3="1.28081968"
                                 z3="-0.94052347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.03275875"
                                 y3="0.37943633"
                                 z3="0.53922217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.91037546"
                                 y3="-0.79827713"
                                 z3="-1.43329187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.33959969"
                                 y3="-0.81564246"
                                 z3="-2.18749107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.15911758"
                                 y3="-2.94057499"
                                 z3="-0.98768973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.87063549"
                                 y3="-2.11784991"
                                 z3="0.52185882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.05433232"
                                 y3="-0.32452487"
                                 z3="2.06646961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.86859516"
                                 y3="0.53041763"
                                 z3="3.04555607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.50437325"
                                 y3="-1.0694898"
                                 z3="2.42581116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.59643881"
                                 y3="0.18035868"
                                 z3="3.07276421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.4309084"
                                 y3="2.04979741"
                                 z3="-1.03437911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.77929273"
                                 y3="0.73426902"
                                 z3="3.05432888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.9730603"
                                 y3="-3.6188688"
                                 z3="-0.15242354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.73947186"
                                 y3="-2.67198811"
                                 z3="-1.61707217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.41773771"
                                 y3="-1.95809437"
                                 z3="-0.04454285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.8173501"
                                 y3="2.27882432"
                                 z3="0.30123583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.41539601"
                                 y3="2.94272692"
                                 z3="-0.51040077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.03309636"
                                 y3="2.41097778"
                                 z3="-2.64764181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.98235277"
                                 y3="-2.40104131"
                                 z3="-1.6333015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.26931279"
                                 y3="0.7805028"
                                 z3="-4.47334543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.23318662"
                                 y3="-1.65215691"
                                 z3="-3.96195004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.47362051"
                                 y3="-2.04913398"
                                 z3="1.91838029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.4820918"
                                 y3="0.88993461"
                                 z3="2.79387128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.60894459"
                                 y3="0.63961882"
                                 z3="1.4482544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.2218935"
                                 y3="-0.70717372"
                                 z3="2.53385571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.96693188"
                                 y3="-2.20151603"
                                 z3="1.39676265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.14245332"
                                 y3="-3.6635318"
                                 z3="0.80143203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="1.19588527"
                                 y3="-2.734866"
                                 z3="-0.28229957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" 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 a34" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" 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 a37" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a19" 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 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" 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 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a55" 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:2.0296,1.529,-1.2252;-2.0889,1.699,1.1118;3.8487,1.4848,-2.4217;-4.7843,-.1525,1.1226;-.5997,-1.8632,.0608;-3.5575,-.9979,2.7873;5.5103,.4261,-.4157;4.05,.7017,-.1921;5.8404,-.8404,-1.2159;3.3706,.476,.965;1.9602,.7898,1.0354;5.5417,-2.1689,-.5207;1.3308,1.3142,-.0866;3.3507,1.2484,-1.3411;3.9946,-.1244,2.1816;1.1617,.593,2.1731;-.0173,1.6417,-.1221;-.7745,1.434,1.0194;-.1761,.9043,2.1719;4.0893,-2.6232,-.5837;-2.8169,2.0311,-.0568;-2.8936,.9405,-1.0984;-2.8734,-.4297,-.8063;-3.0338,1.3507,-2.4222;-2.9924,-1.3414,-1.8564;-2.6926,-.9617,.5646;-3.1619,.4348,-3.4536;-3.1393,-.9223,-3.1685;-3.6857,-.7201,1.6102;-1.5903,-1.651,.9135;-5.8233,.1795,2.0409;.4825,-2.6617,.5337;5.9435,1.2808,-.9405;6.0328,.3794,.5392;6.9104,-.7983,-1.4333;5.3396,-.8156,-2.1875;6.1591,-2.9406,-.9877;5.8706,-2.1178,.5219;5.0543,-.3245,2.0665;3.8686,.5304,3.0456;3.5044,-1.0695,2.4258;1.5964,.1804,3.0728;-.4309,2.0498,-1.0344;-.7793,.7343,3.0543;3.9731,-3.6189,-.1524;3.7395,-2.672,-1.6171;3.4177,-1.9581,-.0445;-3.8174,2.2788,.3012;-2.4154,2.9427,-.5104;-3.0331,2.411,-2.6476;-2.9824,-2.401,-1.6333;-3.2693,.7805,-4.4733;-3.2332,-1.6522,-3.962;-1.4736,-2.0491,1.9184;-5.4821,.8899,2.7939;-6.6089,.6396,1.4483;-6.2219,-.7072,2.5339;.9669,-2.2015,1.3968;.1425,-3.6635,.8014;1.1959,-2.7349,-.2823;</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 "WATER"</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="2.029554"
                        y3="1.529027"
                        z3="-1.225165"/>
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                        id="a2"
                        x3="-2.088859"
                        y3="1.698979"
                        z3="1.111761"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.848682"
                        y3="1.484765"
                        z3="-2.421667"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.78433"
                        y3="-0.152458"
                        z3="1.12258"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.599655"
                        y3="-1.863172"
                        z3="0.060839"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.557495"
                        y3="-0.997867"
                        z3="2.787333"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.510309"
                        y3="0.426055"
                        z3="-0.415721"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.050005"
                        y3="0.701716"
                        z3="-0.192116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.840401"
                        y3="-0.840368"
                        z3="-1.215947"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.370557"
                        y3="0.476004"
                        z3="0.965016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.960188"
                        y3="0.789838"
                        z3="1.035433"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.541711"
                        y3="-2.168856"
                        z3="-0.520711"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.33083"
                        y3="1.314183"
                        z3="-0.086559"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.350714"
                        y3="1.24841"
                        z3="-1.341133"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.994592"
                        y3="-0.12445"
                        z3="2.181643"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.161674"
                        y3="0.592982"
                        z3="2.173074"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.017262"
                        y3="1.641732"
                        z3="-0.122106"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.774497"
                        y3="1.433964"
                        z3="1.019397"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.176127"
                        y3="0.904338"
                        z3="2.171852"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.089339"
                        y3="-2.62324"
                        z3="-0.583652"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.816907"
                        y3="2.031071"
                        z3="-0.056777"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.893602"
                        y3="0.940537"
                        z3="-1.098357"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.8734"
                        y3="-0.429651"
                        z3="-0.806297"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.033845"
                        y3="1.350705"
                        z3="-2.422165"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.992438"
                        y3="-1.34143"
                        z3="-1.856431"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.692589"
                        y3="-0.961655"
                        z3="0.564603"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.161949"
                        y3="0.434829"
                        z3="-3.453627"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.139321"
                        y3="-0.922339"
                        z3="-3.16854"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.685672"
                        y3="-0.720076"
                        z3="1.610153"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.590341"
                        y3="-1.650974"
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                        id="a31"
                        x3="-5.823318"
                        y3="0.179484"
                        z3="2.040934"/>
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                        id="a32"
                        x3="0.482455"
                        y3="-2.661743"
                        z3="0.53367"/>
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                        id="a33"
                        x3="5.943546"
                        y3="1.28082"
                        z3="-0.940523"/>
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                        id="a34"
                        x3="6.032759"
                        y3="0.379436"
                        z3="0.539222"/>
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                        id="a35"
                        x3="6.910375"
                        y3="-0.798277"
                        z3="-1.433292"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.3396"
                        y3="-0.815642"
                        z3="-2.187491"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.159118"
                        y3="-2.940575"
                        z3="-0.98769"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.870635"
                        y3="-2.11785"
                        z3="0.521859"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.054332"
                        y3="-0.324525"
                        z3="2.06647"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.868595"
                        y3="0.530418"
                        z3="3.045556"/>
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                        id="a41"
                        x3="3.504373"
                        y3="-1.06949"
                        z3="2.425811"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.596439"
                        y3="0.180359"
                        z3="3.072764"/>
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                        id="a43"
                        x3="-0.430908"
                        y3="2.049797"
                        z3="-1.034379"/>
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                        id="a44"
                        x3="-0.779293"
                        y3="0.734269"
                        z3="3.054329"/>
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                        id="a45"
                        x3="3.97306"
                        y3="-3.618869"
                        z3="-0.152424"/>
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                        id="a46"
                        x3="3.739472"
                        y3="-2.671988"
                        z3="-1.617072"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.417738"
                        y3="-1.958094"
                        z3="-0.044543"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.81735"
                        y3="2.278824"
                        z3="0.301236"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.415396"
                        y3="2.942727"
                        z3="-0.510401"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.033096"
                        y3="2.410978"
                        z3="-2.647642"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.982353"
                        y3="-2.401041"
                        z3="-1.633302"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.269313"
                        y3="0.780503"
                        z3="-4.473345"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.233187"
                        y3="-1.652157"
                        z3="-3.96195"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.473621"
                        y3="-2.049134"
                        z3="1.91838"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.482092"
                        y3="0.889935"
                        z3="2.793871"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.608945"
                        y3="0.639619"
                        z3="1.448254"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.221894"
                        y3="-0.707174"
                        z3="2.533856"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.966932"
                        y3="-2.201516"
                        z3="1.396763"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.142453"
                        y3="-3.663532"
                        z3="0.801432"/>
                  <atom elementType="H"
                        id="a60"
                        x3="1.195885"
                        y3="-2.734866"
                        z3="-0.2823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a18" 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 a34" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" 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 a37" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" 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 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" 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 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" 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:2.0296,1.529,-1.2252;-2.0889,1.699,1.1118;3.8487,1.4848,-2.4217;-4.7843,-.1525,1.1226;-.5997,-1.8632,.0608;-3.5575,-.9979,2.7873;5.5103,.4261,-.4157;4.05,.7017,-.1921;5.8404,-.8404,-1.2159;3.3706,.476,.965;1.9602,.7898,1.0354;5.5417,-2.1689,-.5207;1.3308,1.3142,-.0866;3.3507,1.2484,-1.3411;3.9946,-.1245,2.1816;1.1617,.593,2.1731;-.0173,1.6417,-.1221;-.7745,1.434,1.0194;-.1761,.9043,2.1719;4.0893,-2.6232,-.5837;-2.8169,2.0311,-.0568;-2.8936,.9405,-1.0984;-2.8734,-.4297,-.8063;-3.0338,1.3507,-2.4222;-2.9924,-1.3414,-1.8564;-2.6926,-.9617,.5646;-3.1619,.4348,-3.4536;-3.1393,-.9223,-3.1685;-3.6857,-.7201,1.6102;-1.5903,-1.651,.9135;-5.8233,.1795,2.0409;.4825,-2.6617,.5337;5.9435,1.2808,-.9405;6.0328,.3794,.5392;6.9104,-.7983,-1.4333;5.3396,-.8156,-2.1875;6.1591,-2.9406,-.9877;5.8706,-2.1178,.5219;5.0543,-.3245,2.0665;3.8686,.5304,3.0456;3.5044,-1.0695,2.4258;1.5964,.1804,3.0728;-.4309,2.0498,-1.0344;-.7793,.7343,3.0543;3.9731,-3.6189,-.1524;3.7395,-2.672,-1.6171;3.4177,-1.9581,-.0445;-3.8173,2.2788,.3012;-2.4154,2.9427,-.5104;-3.0331,2.411,-2.6476;-2.9824,-2.401,-1.6333;-3.2693,.7805,-4.4733;-3.2332,-1.6522,-3.9619;-1.4736,-2.0491,1.9184;-5.4821,.8899,2.7939;-6.6089,.6396,1.4483;-6.2219,-.7072,2.5339;.9669,-2.2015,1.3968;.1425,-3.6635,.8014;1.1959,-2.7349,-.2823;</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">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</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">1.5200 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">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</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">3505</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2899.8105</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1625.2708</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">-1459.12148569</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3395.04806243</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4854.16954812</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8741.30949202</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3887.13994390</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05623531</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2911.96150787</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1452.84002218</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00432358</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">116.000407723461</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">116.000407723461</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">232.000815446921</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-140.278686582491</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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93.3630 93.3846 93.5478 93.5930 93.6815 93.8220 93.8616 94.1352 94.2166 94.3030 94.3414 94.5010 94.5851 94.6717 94.8315 94.9197 95.0550 95.2380 95.3261 95.5621 95.6078 95.6391 95.7678 95.7983 95.9604 96.1250 96.2330 96.2840 96.4831 96.5561 96.7560 96.8387 96.9233 97.0430 97.0769 97.1620 97.3281 97.4304 97.5682 97.6596 97.7286 97.8142 97.8630 98.1116 98.2964 98.3900 98.4950 98.5331 98.6149 98.7840 98.8604 98.9494 99.1833 99.3019 99.3409 99.5625 99.6674 99.7392 99.9982 100.0644 100.1899 100.2853 100.4056 100.4366 100.5724 100.7155 100.8040 100.8807 101.0531 101.1727 101.2735 101.3476 101.4514 101.6130 101.8280 101.9396 101.9716 102.1740 102.3225 102.3875 102.5151 102.6399 102.6671 102.8667 103.0503 103.0961 103.2157 103.4516 103.5109 103.6950 103.7806 103.9434 104.0681 104.3126 104.3337 104.5602 104.6229 104.8509 104.8814 104.9893 105.2709 105.3223 105.4578 105.4832 105.5570 105.8108 105.9978 106.0987 106.2244 106.5938 106.7397 106.8202 106.9044 106.9451 107.0622 107.1944 107.3670 107.5247 107.5763 107.6736 107.9431 108.1294 108.2389 108.3266 108.4805 108.5552 108.5812 108.6698 108.7750 108.9421 109.0602 109.1820 109.3822 109.5183 109.6584 109.7694 109.7829 109.9383 110.0834 110.3352 110.5935 110.6454 110.8204 110.9912 111.1257 111.3167 111.5423 111.6698 111.7393 111.8764 111.9883 112.0861 112.2454 112.3609 112.4512 112.7274 112.9176 112.9952 113.0688 113.2293 113.3758 113.4329 113.5855 113.7432 113.8796 113.9851 114.0851 114.2118 114.3138 114.3626 114.4315 114.6433 114.8596 114.8978 115.0751 115.1288 115.3362 115.3685 115.5820 115.6027 115.8663 115.9759 116.0849 116.1273 116.4289 116.4735 116.5893 116.6574 116.7609 116.8428 117.0922 117.2914 117.3808 117.4931 117.5420 117.6007 117.6528 117.7541 117.9678 118.0335 118.2176 118.2735 118.3424 118.5660 118.6766 118.8132 118.9224 118.9987 119.1584 119.2723 119.3126 119.5237 119.6079 119.6873 119.8602 119.9323 120.0189 120.2058 120.4478 120.4978 120.5350 120.8377 121.0323 121.0663 121.3001 121.3954 121.6149 121.7809 121.8256 121.8927 122.0553 122.1793 122.3854 122.5811 122.7066 122.9956 123.2204 123.5294 123.7948 123.8962 123.9556 124.2272 124.3110 124.5701 124.7437 124.8596 124.9380 125.3668 125.4964 125.6386 125.7526 125.8133 125.9559 126.2830 126.5000 126.8388 126.9881 127.0896 127.1613 127.3473 127.6000 127.6527 127.8316 128.0770 128.3873 128.6211 128.6812 128.8552 128.9771 129.1867 129.2899 129.4021 129.6750 129.8749 130.0018 130.2152 130.4243 130.5025 130.8436 130.9523 131.0887 131.2645 131.4769 131.6707 131.6995 131.9440 132.0090 132.3495 132.4432 132.5505 132.8478 133.1611 133.3758 133.4280 133.6064 134.0025 134.0509 134.1980 134.4532 134.8100 135.0606 135.0695 135.2212 135.6360 135.8737 135.9920 136.0647 136.1354 136.6948 136.7481 136.8787 137.0716 137.5166 137.6784 137.8844 138.0909 138.1638 138.4212 138.6988 139.0383 139.0885 139.3688 139.4890 139.8700 140.0466 140.4015 140.4533 140.5802 140.8469 141.0529 141.2477 141.3892 141.4969 141.7885 142.0275 142.1675 142.3021 142.3704 142.5674 142.8768 142.9422 143.2925 143.4693 143.5403 143.7607 143.8359 143.9441 144.1700 144.3465 144.3760 144.5813 144.8206 145.3905 145.4319 145.6092 146.0161 146.0689 146.5156 146.5928 146.7457 146.8429 146.9311 147.2530 147.7337 147.8509 147.9479 148.0803 148.2485 148.4286 148.5261 148.8306 148.9743 149.4208 149.7088 149.7950 150.0642 150.2103 150.3937 150.6195 150.6608 150.7015 151.0333 151.1665 151.4150 151.7481 151.8427 151.9436 152.2177 152.5544 152.6717 152.8655 152.9572 153.0189 153.1722 153.2978 153.8280 153.8894 153.9316 154.0772 154.3249 154.4540 154.7977 155.0464 155.1169 155.2690 155.5459 155.9046 156.0138 156.2580 156.4678 156.7192 156.8142 157.3044 157.4505 157.5742 157.9060 157.9791 158.1744 158.7308 158.7727 159.0721 159.2061 159.6288 160.1713 160.6918 161.1432 161.4363 161.5238 161.8577 162.3407 162.7159 163.1927 163.4650 164.1408 164.3234 164.9360 165.4609 165.5828 165.9722 166.9776 167.3746 168.0010 168.7753 169.1565 169.3084 170.9666 171.0709 171.8553 172.2018 172.5697 174.4358 174.7247 176.1259 176.7670 178.2330 178.5571 179.0623 179.8285 181.0379 181.8436 182.3870 182.7783 182.8519 183.4663 186.3658 186.4048 186.7521 187.2373 188.1321 188.2913 188.6652 189.1320 189.4303 190.0428 190.5916 191.3035 192.0235 192.4042 193.1611 193.9629 194.6902 195.8080 196.4807 198.8109 200.1427 202.4041 203.3164 204.9942 205.0497 206.6838 207.3900 207.5503 209.8641 619.5809 623.0040 628.1938 629.4589 632.8441 633.5863 634.2360 635.2159 636.2735 637.0965 637.5487 638.6002 638.8987 639.6372 640.5400 640.9722 642.3394 642.7657 644.3587 646.3545 646.9782 648.1052 648.4974 650.4976 658.8978 660.2165 1199.8479 1200.1126 1209.3306 1210.7475 1214.0170 1216.0875</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">-0.238258 -0.327790 -0.493967 -0.289516 -0.297430 -0.526583 -0.160540 -0.023416 -0.122652 0.003928 -0.069289 -0.126561 0.178833 0.434352 -0.277618 -0.185154 -0.179969 0.331792 -0.214418 -0.243694 0.115179 -0.167523 0.052811 -0.137981 -0.210754 -0.121281 -0.170454 -0.159444 0.503910 0.188474 -0.142180 -0.133249 0.095918 0.099713 0.082632 0.068951 0.078704 0.059472 0.103064 0.125908 0.116211 0.154165 0.127390 0.139424 0.099952 0.088304 0.031840 0.128552 0.123125 0.140977 0.146399 0.161212 0.159997 0.127946 0.117965 0.126789 0.122212 0.113722 0.139232 0.130667</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">8.2383 8.3278 8.4940 8.2895 8.2974 8.5266 6.1605 6.0234 6.1227 5.9961 6.0693 6.1266 5.8212 5.5656 6.2776 6.1852 6.1800 5.6682 6.2144 6.2437 5.8848 6.1675 5.9472 6.1380 6.2108 6.1213 6.1705 6.1594 5.4961 5.8115 6.1422 6.1332 0.9041 0.9003 0.9174 0.9310 0.9213 0.9405 0.8969 0.8741 0.8838 0.8458 0.8726 0.8606 0.9000 0.9117 0.9682 0.8714 0.8769 0.8590 0.8536 0.8388 0.8400 0.8721 0.8820 0.8732 0.8778 0.8863 0.8608 0.8693</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">-0.2383 -0.3278 -0.4940 -0.2895 -0.2974 -0.5266 -0.1605 -0.0234 -0.1227 0.0039 -0.0693 -0.1266 0.1788 0.4344 -0.2776 -0.1852 -0.1800 0.3318 -0.2144 -0.2437 0.1152 -0.1675 0.0528 -0.1380 -0.2108 -0.1213 -0.1705 -0.1594 0.5039 0.1885 -0.1422 -0.1332 0.0959 0.0997 0.0826 0.0690 0.0787 0.0595 0.1031 0.1259 0.1162 0.1542 0.1274 0.1394 0.1000 0.0883 0.0318 0.1286 0.1231 0.1410 0.1464 0.1612 0.1600 0.1279 0.1180 0.1268 0.1222 0.1137 0.1392 0.1307</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">2.1841 2.0784 2.0130 2.1258 2.0892 1.9752 3.8763 3.3157 3.8566 3.6437 3.5963 3.9059 4.0314 4.2588 3.9307 3.8486 3.9280 3.7296 3.9298 3.9062 3.7410 3.7068 3.3786 3.8920 3.9620 3.4341 3.9052 3.8991 4.1091 3.9431 3.8701 3.8430 1.0158 1.0033 1.0080 1.0200 1.0025 1.0042 1.0112 0.9973 0.9896 0.9957 1.0313 1.0171 1.0022 1.0032 1.0085 0.9897 0.9979 1.0015 1.0081 0.9895 0.9907 1.0234 0.9927 0.9953 0.9939 0.9796 0.9903 0.9930</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">2.1841 2.0784 2.0130 2.1258 2.0892 1.9752 3.8763 3.3157 3.8566 3.6437 3.5963 3.9059 4.0314 4.2588 3.9307 3.8486 3.9280 3.7296 3.9298 3.9062 3.7410 3.7068 3.3786 3.8920 3.9620 3.4341 3.9052 3.8991 4.1091 3.9431 3.8701 3.8430 1.0158 1.0033 1.0080 1.0200 1.0025 1.0042 1.0112 0.9973 0.9896 0.9957 1.0313 1.0171 1.0022 1.0032 1.0085 0.9897 0.9979 1.0015 1.0081 0.9895 0.9907 1.0234 0.9927 0.9953 0.9939 0.9796 0.9903 0.9930</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">1.0053 1.1498 1.0885 0.8638 1.9545 1.2174 0.8748 1.1622 0.8664 1.8171 0.8930 0.9187 1.0035 1.0277 1.5221 1.0705 0.9161 1.0039 1.0135 1.0289 0.9796 1.4086 1.2108 0.9450 1.0054 1.0059 1.4105 0.9974 0.9859 0.9876 1.5370 0.9814 1.3507 0.9639 1.2502 1.0192 0.9955 0.9983 0.9784 0.8887 0.9658 1.0315 1.2495 1.4292 1.3605 0.8464 1.4185 0.9957 1.4559 0.9885 1.0681 1.6986 1.3992 0.9817 0.9823 0.9905 0.9801 0.9811 0.9799 0.9754 0.9806 0.9785</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">-0.038141407</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1459.159627099189</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">22.29370 -22.51238 -0.21868 -16.21885 15.17785 -1.04099 3.70071 -1.91564 1.78507</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.07797</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.28179</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
