<?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="2.831982"
                        y3="-0.072703"
                        z3="-1.20319"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.559972"
                        y3="1.528763"
                        z3="-0.428684"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.781722"
                        y3="-0.95728"
                        z3="-1.613895"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.08116"
                        y3="-0.019634"
                        z3="1.656957"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.505046"
                        y3="-2.71466"
                        z3="-1.832192"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.304101"
                        y3="-2.114032"
                        z3="1.598405"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.138528"
                        y3="0.326369"
                        z3="0.512148"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.680156"
                        y3="0.538289"
                        z3="0.223474"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.378906"
                        y3="-0.861011"
                        z3="1.44654"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.849589"
                        y3="1.305321"
                        z3="0.979975"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.450574"
                        y3="1.400683"
                        z3="0.627554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.856998"
                        y3="-1.099526"
                        z3="1.721794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.986144"
                        y3="0.690659"
                        z3="-0.472755"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.148259"
                        y3="-0.207687"
                        z3="-0.901476"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.309365"
                        y3="2.052957"
                        z3="2.188349"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.50634"
                        y3="2.162736"
                        z3="1.333569"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.660058"
                        y3="0.705515"
                        z3="-0.883453"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.24935"
                        y3="1.455292"
                        z3="-0.152894"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.186236"
                        y3="2.194744"
                        z3="0.958036"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.096022"
                        y3="-2.25303"
                        z3="2.683615"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.087516"
                        y3="0.758473"
                        z3="-1.509036"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.581333"
                        y3="0.850604"
                        z3="-1.434249"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.339102"
                        y3="-0.122814"
                        z3="-0.772678"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.223546"
                        y3="1.938182"
                        z3="-2.018876"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.725284"
                        y3="0.012371"
                        z3="-0.728834"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.709475"
                        y3="-1.313499"
                        z3="-0.15341"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.602641"
                        y3="2.067044"
                        z3="-1.964287"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.355757"
                        y3="1.097683"
                        z3="-1.317338"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.95686"
                        y3="-1.218387"
                        z3="1.099077"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.838821"
                        y3="-2.534395"
                        z3="-0.704141"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.353129"
                        y3="0.229191"
                        z3="2.857919"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.651119"
                        y3="-4.062292"
                        z3="-2.275753"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.678425"
                        y3="0.165053"
                        z3="-0.422695"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.572557"
                        y3="1.225639"
                        z3="0.950636"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.937848"
                        y3="-1.763682"
                        z3="1.012585"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.853105"
                        y3="-0.686034"
                        z3="2.390781"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.373756"
                        y3="-1.296112"
                        z3="0.777705"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.301548"
                        y3="-0.186084"
                        z3="2.127955"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.760183"
                        y3="1.719125"
                        z3="3.070482"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.36755"
                        y3="1.925059"
                        z3="2.392068"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.114638"
                        y3="3.121243"
                        z3="2.080354"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.814979"
                        y3="2.737881"
                        z3="2.195652"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.376171"
                        y3="0.131072"
                        z3="-1.754697"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.528485"
                        y3="2.783459"
                        z3="1.518227"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.622536"
                        y3="-2.067018"
                        z3="3.649541"/>
                  <atom elementType="H"
                        id="a46"
                        x3="9.160135"
                        y3="-2.409457"
                        z3="2.864725"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.688498"
                        y3="-3.187176"
                        z3="2.292755"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.721943"
                        y3="1.159831"
                        z3="-2.458755"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.758976"
                        y3="-0.281674"
                        z3="-1.435492"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.632936"
                        y3="2.687592"
                        z3="-2.532355"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.314346"
                        y3="-0.741209"
                        z3="-0.221314"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.08672"
                        y3="2.916736"
                        z3="-2.427321"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.433515"
                        y3="1.183904"
                        z3="-1.272458"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.399235"
                        y3="-3.413777"
                        z3="-0.239608"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.282398"
                        y3="0.07933"
                        z3="2.719709"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.538657"
                        y3="1.269504"
                        z3="3.109908"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.703738"
                        y3="-0.402687"
                        z3="3.674378"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.232474"
                        y3="-4.028797"
                        z3="-3.193008"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.680843"
                        y3="-4.515315"
                        z3="-2.482912"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.183559"
                        y3="-4.662574"
                        z3="-1.53726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" 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 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" 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 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" 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 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a59" 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:2.832,-.0727,-1.2032;-1.56,1.5288,-.4287;4.7817,-.9573,-1.6139;-3.0812,-.0196,1.657;-4.505,-2.7147,-1.8322;-2.3041,-2.114,1.5984;6.1385,.3264,.5121;4.6802,.5383,.2235;6.3789,-.861,1.4465;3.8496,1.3053,.98;2.4506,1.4007,.6276;7.857,-1.0995,1.7218;1.9861,.6907,-.4728;4.1483,-.2077,-.9015;4.3094,2.053,2.1883;1.5063,2.1627,1.3336;.6601,.7055,-.8835;-.2493,1.4553,-.1529;.1862,2.1947,.958;8.096,-2.253,2.6836;-2.0875,.7585,-1.509;-3.5813,.8506,-1.4342;-4.3391,-.1228,-.7727;-4.2235,1.9382,-2.0189;-5.7253,.0124,-.7288;-3.7095,-1.3135,-.1534;-5.6026,2.067,-1.9643;-6.3558,1.0977,-1.3173;-2.9569,-1.2184,1.0991;-3.8388,-2.5344,-.7041;-2.3531,.2292,2.8579;-4.6511,-4.0623,-2.2758;6.6784,.1651,-.4227;6.5726,1.2256,.9506;5.9378,-1.7637,1.0126;5.8531,-.686,2.3908;8.3738,-1.2961,.7777;8.3015,-.1861,2.128;3.7602,1.7191,3.0705;5.3675,1.9251,2.3921;4.1146,3.1212,2.0804;1.815,2.7379,2.1957;.3762,.1311,-1.7547;-.5285,2.7835,1.5182;7.6225,-2.067,3.6495;9.1601,-2.4095,2.8647;7.6885,-3.1872,2.2928;-1.7219,1.1598,-2.4588;-1.759,-.2817,-1.4355;-3.6329,2.6876,-2.5324;-6.3143,-.7412,-.2213;-6.0867,2.9167,-2.4273;-7.4335,1.1839,-1.2725;-3.3992,-3.4138,-.2396;-1.2824,.0793,2.7197;-2.5387,1.2695,3.1099;-2.7037,-.4027,3.6744;-5.2325,-4.0288,-3.193;-3.6808,-4.5153,-2.4829;-5.1836,-4.6626,-1.5373;</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">3130.2445349503 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">5.240e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.491 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">0.447 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="2.83198203"
                                 y3="-0.0727026"
                                 z3="-1.20318968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.55997193"
                                 y3="1.52876316"
                                 z3="-0.42868401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.78172195"
                                 y3="-0.95728013"
                                 z3="-1.61389482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.08116008"
                                 y3="-0.0196342"
                                 z3="1.65695668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.50504622"
                                 y3="-2.7146596"
                                 z3="-1.83219161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.30410059"
                                 y3="-2.11403236"
                                 z3="1.59840478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.13852762"
                                 y3="0.32636863"
                                 z3="0.51214769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.68015562"
                                 y3="0.53828892"
                                 z3="0.22347356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.37890593"
                                 y3="-0.86101081"
                                 z3="1.4465404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.84958857"
                                 y3="1.30532116"
                                 z3="0.97997523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.45057351"
                                 y3="1.40068251"
                                 z3="0.62755408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.85699805"
                                 y3="-1.099526"
                                 z3="1.7217938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9861442"
                                 y3="0.69065871"
                                 z3="-0.47275451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.14825887"
                                 y3="-0.20768748"
                                 z3="-0.90147553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.30936459"
                                 y3="2.05295659"
                                 z3="2.18834863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.5063401"
                                 y3="2.16273646"
                                 z3="1.33356886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.66005768"
                                 y3="0.70551501"
                                 z3="-0.88345282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.24934993"
                                 y3="1.45529245"
                                 z3="-0.15289396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.1862357"
                                 y3="2.19474391"
                                 z3="0.9580359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.09602208"
                                 y3="-2.25302975"
                                 z3="2.68361502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.08751631"
                                 y3="0.75847293"
                                 z3="-1.50903572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.58133269"
                                 y3="0.85060356"
                                 z3="-1.4342494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.33910204"
                                 y3="-0.12281371"
                                 z3="-0.7726782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.22354599"
                                 y3="1.93818178"
                                 z3="-2.01887627">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.72528427"
                                 y3="0.0123713"
                                 z3="-0.72883388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.70947478"
                                 y3="-1.3134986"
                                 z3="-0.15341007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.60264112"
                                 y3="2.06704412"
                                 z3="-1.96428686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.35575679"
                                 y3="1.09768288"
                                 z3="-1.31733791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.95685952"
                                 y3="-1.21838727"
                                 z3="1.09907718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.83882094"
                                 y3="-2.5343954"
                                 z3="-0.70414109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.35312908"
                                 y3="0.22919113"
                                 z3="2.85791854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.65111931"
                                 y3="-4.06229211"
                                 z3="-2.27575311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.67842547"
                                 y3="0.16505255"
                                 z3="-0.42269525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.57255707"
                                 y3="1.22563855"
                                 z3="0.95063593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.93784772"
                                 y3="-1.76368152"
                                 z3="1.01258456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.85310463"
                                 y3="-0.6860342"
                                 z3="2.39078123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.37375589"
                                 y3="-1.2961116"
                                 z3="0.77770549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.30154781"
                                 y3="-0.18608391"
                                 z3="2.12795457">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.76018296"
                                 y3="1.71912541"
                                 z3="3.07048218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.36755002"
                                 y3="1.92505947"
                                 z3="2.39206794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.11463829"
                                 y3="3.12124263"
                                 z3="2.08035368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.81497901"
                                 y3="2.73788074"
                                 z3="2.19565235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.37617059"
                                 y3="0.13107202"
                                 z3="-1.7546971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.52848465"
                                 y3="2.78345934"
                                 z3="1.51822711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.62253631"
                                 y3="-2.06701811"
                                 z3="3.64954143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.16013486"
                                 y3="-2.40945721"
                                 z3="2.86472473">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.68849775"
                                 y3="-3.18717599"
                                 z3="2.29275519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.72194253"
                                 y3="1.15983053"
                                 z3="-2.45875502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.75897633"
                                 y3="-0.2816744"
                                 z3="-1.43549203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.63293587"
                                 y3="2.68759161"
                                 z3="-2.53235472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.31434641"
                                 y3="-0.74120907"
                                 z3="-0.22131377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.0867196"
                                 y3="2.91673607"
                                 z3="-2.42732125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.43351499"
                                 y3="1.18390437"
                                 z3="-1.27245844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.39923489"
                                 y3="-3.41377735"
                                 z3="-0.23960807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.28239822"
                                 y3="0.07933034"
                                 z3="2.71970894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.53865693"
                                 y3="1.2695036"
                                 z3="3.10990766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.703738"
                                 y3="-0.40268652"
                                 z3="3.67437805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.23247353"
                                 y3="-4.02879665"
                                 z3="-3.19300766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.6808432"
                                 y3="-4.51531506"
                                 z3="-2.48291163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.18355941"
                                 y3="-4.66257407"
                                 z3="-1.5372601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" 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 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" 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 a22" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a29" 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 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                           <bond atomRefs2="a32 a59" 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:2.832,-.0727,-1.2032;-1.56,1.5288,-.4287;4.7817,-.9573,-1.6139;-3.0812,-.0196,1.657;-4.505,-2.7147,-1.8322;-2.3041,-2.114,1.5984;6.1385,.3264,.5121;4.6802,.5383,.2235;6.3789,-.861,1.4465;3.8496,1.3053,.98;2.4506,1.4007,.6276;7.857,-1.0995,1.7218;1.9861,.6907,-.4728;4.1483,-.2077,-.9015;4.3094,2.053,2.1883;1.5063,2.1627,1.3336;.6601,.7055,-.8835;-.2493,1.4553,-.1529;.1862,2.1947,.958;8.096,-2.253,2.6836;-2.0875,.7585,-1.509;-3.5813,.8506,-1.4342;-4.3391,-.1228,-.7727;-4.2235,1.9382,-2.0189;-5.7253,.0124,-.7288;-3.7095,-1.3135,-.1534;-5.6026,2.067,-1.9643;-6.3558,1.0977,-1.3173;-2.9569,-1.2184,1.0991;-3.8388,-2.5344,-.7041;-2.3531,.2292,2.8579;-4.6511,-4.0623,-2.2758;6.6784,.1651,-.4227;6.5726,1.2256,.9506;5.9378,-1.7637,1.0126;5.8531,-.686,2.3908;8.3738,-1.2961,.7777;8.3015,-.1861,2.128;3.7602,1.7191,3.0705;5.3676,1.9251,2.3921;4.1146,3.1212,2.0804;1.815,2.7379,2.1957;.3762,.1311,-1.7547;-.5285,2.7835,1.5182;7.6225,-2.067,3.6495;9.1601,-2.4095,2.8647;7.6885,-3.1872,2.2928;-1.7219,1.1598,-2.4588;-1.759,-.2817,-1.4355;-3.6329,2.6876,-2.5324;-6.3143,-.7412,-.2213;-6.0867,2.9167,-2.4273;-7.4335,1.1839,-1.2725;-3.3992,-3.4138,-.2396;-1.2824,.0793,2.7197;-2.5387,1.2695,3.1099;-2.7037,-.4027,3.6744;-5.2325,-4.0288,-3.193;-3.6808,-4.5153,-2.4829;-5.1836,-4.6626,-1.5373;</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="2.831982"
                        y3="-0.072703"
                        z3="-1.20319"/>
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                        x3="-1.559972"
                        y3="1.528763"
                        z3="-0.428684"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.781722"
                        y3="-0.95728"
                        z3="-1.613895"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.08116"
                        y3="-0.019634"
                        z3="1.656957"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.505046"
                        y3="-2.71466"
                        z3="-1.832192"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.304101"
                        y3="-2.114032"
                        z3="1.598405"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.138528"
                        y3="0.326369"
                        z3="0.512148"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.680156"
                        y3="0.538289"
                        z3="0.223474"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.378906"
                        y3="-0.861011"
                        z3="1.44654"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.849589"
                        y3="1.305321"
                        z3="0.979975"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.450574"
                        y3="1.400683"
                        z3="0.627554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.856998"
                        y3="-1.099526"
                        z3="1.721794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.986144"
                        y3="0.690659"
                        z3="-0.472755"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.148259"
                        y3="-0.207687"
                        z3="-0.901476"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.309365"
                        y3="2.052957"
                        z3="2.188349"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.50634"
                        y3="2.162736"
                        z3="1.333569"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.660058"
                        y3="0.705515"
                        z3="-0.883453"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.24935"
                        y3="1.455292"
                        z3="-0.152894"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.186236"
                        y3="2.194744"
                        z3="0.958036"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.096022"
                        y3="-2.25303"
                        z3="2.683615"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.087516"
                        y3="0.758473"
                        z3="-1.509036"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.581333"
                        y3="0.850604"
                        z3="-1.434249"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.339102"
                        y3="-0.122814"
                        z3="-0.772678"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.223546"
                        y3="1.938182"
                        z3="-2.018876"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.725284"
                        y3="0.012371"
                        z3="-0.728834"/>
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                        id="a26"
                        x3="-3.709475"
                        y3="-1.313499"
                        z3="-0.15341"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.602641"
                        y3="2.067044"
                        z3="-1.964287"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.355757"
                        y3="1.097683"
                        z3="-1.317338"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.95686"
                        y3="-1.218387"
                        z3="1.099077"/>
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                        id="a30"
                        x3="-3.838821"
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                        z3="-0.704141"/>
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                        id="a31"
                        x3="-2.353129"
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                        z3="2.857919"/>
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                        id="a32"
                        x3="-4.651119"
                        y3="-4.062292"
                        z3="-2.275753"/>
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                        id="a33"
                        x3="6.678425"
                        y3="0.165053"
                        z3="-0.422695"/>
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                        id="a34"
                        x3="6.572557"
                        y3="1.225639"
                        z3="0.950636"/>
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                        x3="5.937848"
                        y3="-1.763682"
                        z3="1.012585"/>
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                        id="a36"
                        x3="5.853105"
                        y3="-0.686034"
                        z3="2.390781"/>
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                        id="a37"
                        x3="8.373756"
                        y3="-1.296112"
                        z3="0.777705"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.301548"
                        y3="-0.186084"
                        z3="2.127955"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.760183"
                        y3="1.719125"
                        z3="3.070482"/>
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                        id="a40"
                        x3="5.36755"
                        y3="1.925059"
                        z3="2.392068"/>
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                        id="a41"
                        x3="4.114638"
                        y3="3.121243"
                        z3="2.080354"/>
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                        id="a42"
                        x3="1.814979"
                        y3="2.737881"
                        z3="2.195652"/>
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                        id="a43"
                        x3="0.376171"
                        y3="0.131072"
                        z3="-1.754697"/>
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                        id="a44"
                        x3="-0.528485"
                        y3="2.783459"
                        z3="1.518227"/>
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                        id="a45"
                        x3="7.622536"
                        y3="-2.067018"
                        z3="3.649541"/>
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                        id="a46"
                        x3="9.160135"
                        y3="-2.409457"
                        z3="2.864725"/>
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                        id="a47"
                        x3="7.688498"
                        y3="-3.187176"
                        z3="2.292755"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.721943"
                        y3="1.159831"
                        z3="-2.458755"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.758976"
                        y3="-0.281674"
                        z3="-1.435492"/>
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                        id="a50"
                        x3="-3.632936"
                        y3="2.687592"
                        z3="-2.532355"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.314346"
                        y3="-0.741209"
                        z3="-0.221314"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.08672"
                        y3="2.916736"
                        z3="-2.427321"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.433515"
                        y3="1.183904"
                        z3="-1.272458"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.399235"
                        y3="-3.413777"
                        z3="-0.239608"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.282398"
                        y3="0.07933"
                        z3="2.719709"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.538657"
                        y3="1.269504"
                        z3="3.109908"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.703738"
                        y3="-0.402687"
                        z3="3.674378"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.232474"
                        y3="-4.028797"
                        z3="-3.193008"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.680843"
                        y3="-4.515315"
                        z3="-2.482912"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.183559"
                        y3="-4.662574"
                        z3="-1.53726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" 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 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" 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 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" 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 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a59" 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:2.832,-.0727,-1.2032;-1.56,1.5288,-.4287;4.7817,-.9573,-1.6139;-3.0812,-.0196,1.657;-4.505,-2.7147,-1.8322;-2.3041,-2.114,1.5984;6.1385,.3264,.5121;4.6802,.5383,.2235;6.3789,-.861,1.4465;3.8496,1.3053,.98;2.4506,1.4007,.6276;7.857,-1.0995,1.7218;1.9861,.6907,-.4728;4.1483,-.2077,-.9015;4.3094,2.053,2.1883;1.5063,2.1627,1.3336;.6601,.7055,-.8835;-.2493,1.4553,-.1529;.1862,2.1947,.958;8.096,-2.253,2.6836;-2.0875,.7585,-1.509;-3.5813,.8506,-1.4342;-4.3391,-.1228,-.7727;-4.2235,1.9382,-2.0189;-5.7253,.0124,-.7288;-3.7095,-1.3135,-.1534;-5.6026,2.067,-1.9643;-6.3558,1.0977,-1.3173;-2.9569,-1.2184,1.0991;-3.8388,-2.5344,-.7041;-2.3531,.2292,2.8579;-4.6511,-4.0623,-2.2758;6.6784,.1651,-.4227;6.5726,1.2256,.9506;5.9378,-1.7637,1.0126;5.8531,-.686,2.3908;8.3738,-1.2961,.7777;8.3015,-.1861,2.128;3.7602,1.7191,3.0705;5.3675,1.9251,2.3921;4.1146,3.1212,2.0804;1.815,2.7379,2.1957;.3762,.1311,-1.7547;-.5285,2.7835,1.5182;7.6225,-2.067,3.6495;9.1601,-2.4095,2.8647;7.6885,-3.1872,2.2928;-1.7219,1.1598,-2.4588;-1.759,-.2817,-1.4355;-3.6329,2.6876,-2.5324;-6.3143,-.7412,-.2213;-6.0867,2.9167,-2.4273;-7.4335,1.1839,-1.2725;-3.3992,-3.4138,-.2396;-1.2824,.0793,2.7197;-2.5387,1.2695,3.1099;-2.7037,-.4027,3.6744;-5.2325,-4.0288,-3.193;-3.6808,-4.5153,-2.4829;-5.1836,-4.6626,-1.5373;</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">3538</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2904.8828</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1696.4445</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">-1459.12792228</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3130.24453495</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4589.37245723</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8212.18284411</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3622.81038689</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05769235</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2911.95949625</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1452.83157397</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00433385</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">116.000066594769</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">116.000066594769</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">232.000133189538</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-140.263642806902</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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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92.7139 92.7494 92.9331 92.9729 93.1339 93.2758 93.3081 93.3593 93.4458 93.7106 93.7437 93.8729 93.9495 94.1635 94.1889 94.3413 94.4807 94.5319 94.6499 94.7512 95.0058 95.0224 95.1626 95.2464 95.2957 95.4610 95.5169 95.6678 95.7118 95.8671 95.9663 96.1300 96.2327 96.3043 96.4047 96.6322 96.7923 96.8790 97.0344 97.2437 97.4568 97.4862 97.6252 97.7160 97.8176 97.9206 97.9666 98.0816 98.2182 98.3627 98.4090 98.4617 98.5766 98.6783 98.8435 98.8987 99.1777 99.2388 99.3190 99.3819 99.5121 99.7048 99.8218 99.9374 99.9828 100.0900 100.2187 100.3987 100.5373 100.6322 100.9057 100.9616 101.1012 101.1428 101.2326 101.3896 101.6842 101.8453 101.9491 101.9946 102.1652 102.2096 102.4001 102.4484 102.6771 102.9631 103.0099 103.1768 103.2513 103.3369 103.4380 103.6159 103.7255 103.8255 103.9417 104.1584 104.4883 104.5546 104.6441 104.7627 104.9759 105.0081 105.0966 105.3058 105.5155 105.5977 105.6935 105.9628 106.1732 106.3348 106.3801 106.4999 106.6619 106.6966 106.7638 106.9475 107.0972 107.2153 107.2567 107.4500 107.6541 107.7442 107.7949 107.8947 107.9816 108.1605 108.3969 108.4495 108.4652 108.7550 108.8337 108.9501 109.0223 109.1476 109.2797 109.3880 109.4442 109.5650 109.7341 109.8768 109.9213 110.0904 110.2878 110.3691 110.6525 110.7158 111.0170 111.1975 111.2237 111.2898 111.4454 111.5192 111.6672 111.8946 112.0258 112.3266 112.3715 112.5163 112.5527 112.6251 112.6971 112.8942 113.0643 113.1959 113.2630 113.3001 113.3963 113.5206 113.6857 113.8167 113.9101 114.1991 114.2752 114.4137 114.5144 114.5292 114.6362 114.8070 114.8954 114.9870 115.2457 115.3226 115.6094 115.6220 115.7826 115.9209 116.0752 116.1286 116.2089 116.3059 116.4511 116.5043 116.7042 116.8507 116.9437 117.0391 117.1581 117.2912 117.5525 117.6497 117.6868 117.7722 117.8077 117.9900 118.1845 118.2104 118.3840 118.5143 118.6334 118.8072 118.8490 118.9173 119.1947 119.2884 119.3510 119.6242 119.6845 119.8231 119.8724 119.9767 120.0155 120.2338 120.3594 120.4964 120.5438 120.6489 121.0160 121.1732 121.3651 121.4691 121.5528 121.6687 121.8801 122.1788 122.2843 122.4856 122.6893 122.8177 122.9519 123.1222 123.3460 123.6270 123.8285 123.8694 124.2350 124.3721 124.5025 124.6198 124.9230 125.1154 125.2323 125.4670 125.5388 125.6574 126.1883 126.3459 126.4971 126.8017 126.9497 126.9713 127.2671 127.5000 127.7176 127.8194 128.0130 128.0828 128.3087 128.4662 128.5201 128.7574 129.0252 129.2975 129.5260 129.6471 129.7631 130.0345 130.2426 130.5082 130.6335 130.7938 131.0024 131.0508 131.1216 131.3675 131.5934 131.6477 131.9756 132.2026 132.4321 132.4601 132.7487 132.8763 132.9718 133.0200 133.3408 133.5942 133.8586 134.0211 134.1010 134.5312 134.7056 134.8907 134.8963 135.3904 135.4949 135.6313 135.8993 135.9980 136.1678 136.3229 136.6019 136.9280 137.1508 137.3398 137.5205 137.9330 138.1669 138.2338 138.4383 138.6665 138.6909 139.1730 139.3074 139.4044 139.6946 139.8292 140.0680 140.5024 140.7279 140.7635 141.1244 141.2896 141.4397 141.5562 141.6927 141.7790 141.8721 141.9794 142.1936 142.5728 142.9462 142.9618 143.2993 143.3465 143.7645 143.8011 143.9464 144.0475 144.3684 144.4319 144.6384 145.0562 145.1778 145.3912 145.7581 145.8080 145.8900 146.2919 146.4727 146.6235 146.7408 146.8366 147.0250 147.1189 147.2804 147.4812 147.7220 147.8379 147.9788 148.0924 148.3313 148.7755 148.9949 149.1865 149.3143 149.3655 149.8123 149.8773 149.9327 150.0156 150.4997 150.6176 150.7898 150.9361 151.2151 151.5766 151.7933 151.9865 152.2425 152.4906 152.6675 152.9496 153.0417 153.1861 153.3062 153.3777 153.5863 153.7424 154.0961 154.2844 154.5839 154.6522 154.7914 154.9893 155.1792 155.3001 155.4380 155.5335 155.8528 156.2328 156.6974 156.9630 157.1104 157.3210 157.4112 157.5117 157.6519 157.7368 157.9730 158.0783 158.5836 158.7067 159.1693 159.5433 159.9577 160.8388 161.1150 161.2561 161.4824 162.1905 162.7290 162.9585 163.5687 163.8919 164.4518 165.1127 165.3290 165.3754 166.0684 166.9132 167.3212 167.7828 168.7019 169.0167 169.0784 170.1352 171.6719 172.0692 172.5060 172.5542 174.0462 174.3962 176.0336 176.5792 177.9066 178.3856 178.7106 179.1353 179.9000 181.6144 181.7422 182.5857 182.7354 182.9613 185.3471 186.3299 186.6862 187.0310 187.6183 188.1736 188.2139 188.3780 188.8438 189.6729 190.3864 190.9721 191.1377 191.9253 192.9815 193.1339 194.5249 195.7801 196.2791 198.5490 199.9859 201.3325 203.6880 204.8397 205.0647 205.8721 207.0081 207.2711 209.1916 618.0698 620.0651 627.1259 628.2588 632.2466 632.9394 633.8181 635.0430 636.0617 636.3328 636.8921 637.6502 638.1296 639.5168 639.8471 640.4326 641.7170 641.9687 644.1854 645.1123 646.1217 646.3221 647.6464 649.6987 658.4675 660.6480 1199.3204 1199.6000 1208.0939 1209.2526 1213.5588 1216.6394</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">-0.239307 -0.313221 -0.494579 -0.288910 -0.295647 -0.521505 -0.124866 -0.035490 -0.126873 0.021662 -0.069833 -0.090843 0.122000 0.420026 -0.287030 -0.073058 -0.175936 0.350385 -0.315184 -0.279182 0.046118 -0.104969 0.028910 -0.141988 -0.188953 -0.219052 -0.175857 -0.146509 0.529400 0.259227 -0.154600 -0.124752 0.087398 0.097065 0.076268 0.073375 0.059555 0.058295 0.118052 0.100596 0.118017 0.158251 0.131619 0.144569 0.078632 0.090672 0.078555 0.136754 0.135363 0.145350 0.148045 0.160560 0.161075 0.109490 0.114496 0.130280 0.133364 0.123148 0.120866 0.120704</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">8.2393 8.3132 8.4946 8.2889 8.2956 8.5215 6.1249 6.0355 6.1269 5.9783 6.0698 6.0908 5.8780 5.5800 6.2870 6.0731 6.1759 5.6496 6.3152 6.2792 5.9539 6.1050 5.9711 6.1420 6.1890 6.2191 6.1759 6.1465 5.4706 5.7408 6.1546 6.1248 0.9126 0.9029 0.9237 0.9266 0.9404 0.9417 0.8819 0.8994 0.8820 0.8417 0.8684 0.8554 0.9214 0.9093 0.9214 0.8632 0.8646 0.8547 0.8520 0.8394 0.8389 0.8905 0.8855 0.8697 0.8666 0.8769 0.8791 0.8793</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">-0.2393 -0.3132 -0.4946 -0.2889 -0.2956 -0.5215 -0.1249 -0.0355 -0.1269 0.0217 -0.0698 -0.0908 0.1220 0.4200 -0.2870 -0.0731 -0.1759 0.3504 -0.3152 -0.2792 0.0461 -0.1050 0.0289 -0.1420 -0.1890 -0.2191 -0.1759 -0.1465 0.5294 0.2592 -0.1546 -0.1248 0.0874 0.0971 0.0763 0.0734 0.0596 0.0583 0.1181 0.1006 0.1180 0.1583 0.1316 0.1446 0.0786 0.0907 0.0786 0.1368 0.1354 0.1453 0.1480 0.1606 0.1611 0.1095 0.1145 0.1303 0.1334 0.1231 0.1209 0.1207</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">2.1834 2.0647 2.0119 2.1070 2.1146 1.9853 3.8361 3.4233 3.8340 3.7105 3.7407 3.8692 4.0845 4.2731 3.9516 3.8464 3.9146 3.7598 4.0241 3.9459 3.7445 3.7870 3.5312 3.9154 3.9429 3.4390 3.9089 3.8941 4.0875 3.9570 3.8667 3.8587 1.0240 1.0017 1.0170 1.0088 1.0081 1.0079 0.9921 1.0065 0.9952 0.9931 1.0275 1.0105 1.0007 1.0041 1.0007 0.9910 0.9806 1.0026 1.0051 0.9902 0.9895 1.0260 0.9912 0.9930 0.9958 0.9939 0.9851 0.9857</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">2.1834 2.0647 2.0119 2.1070 2.1146 1.9853 3.8361 3.4233 3.8340 3.7105 3.7407 3.8692 4.0845 4.2731 3.9516 3.8464 3.9146 3.7598 4.0241 3.9459 3.7445 3.7870 3.5312 3.9154 3.9429 3.4390 3.9089 3.8941 4.0875 3.9570 3.8667 3.8587 1.0240 1.0017 1.0170 1.0088 1.0081 1.0079 0.9921 1.0065 0.9952 0.9931 1.0275 1.0105 1.0007 1.0041 1.0007 0.9910 0.9806 1.0026 1.0051 0.9902 0.9895 1.0260 0.9912 0.9930 0.9958 0.9939 0.9851 0.9857</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">1.0216 1.1480 1.0833 0.8576 1.9538 1.2143 0.8704 1.1901 0.8832 1.8347 0.9027 0.9155 1.0060 1.0155 1.5722 1.0718 0.9244 1.0080 1.0070 1.0659 0.9678 1.4197 1.2579 0.9411 1.0055 1.0070 1.4092 0.9873 0.9966 0.9857 1.5561 0.9504 1.3752 0.9518 1.2638 1.0068 0.9962 0.9998 0.9951 0.9628 0.9445 1.0016 1.3136 1.4058 1.3898 0.8357 1.4288 0.9872 1.4440 0.9855 1.0696 1.7634 1.4005 0.9828 0.9802 0.9662 0.9778 0.9807 0.9796 0.9815 0.9811 0.9810</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">-0.029837087</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1459.157759365393</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">28.21157 -30.18095 -1.96938 -6.03048 7.11471 1.08423 15.54218 -14.57607 0.96611</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.44691</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.21955</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
