<?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">5.0.2</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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">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 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="0.207793"
                        y3="-2.882648"
                        z3="-0.540886"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.362503"
                        y3="-1.802227"
                        z3="1.333121"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.525827"
                        y3="1.855348"
                        z3="0.613283"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.099293"
                        y3="-3.293036"
                        z3="0.930229"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.201687"
                        y3="-1.902093"
                        z3="0.403838"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.054512"
                        y3="-2.78402"
                        z3="-0.048142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.029638"
                        y3="-4.347668"
                        z3="0.378733"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.756347"
                        y3="-3.503817"
                        z3="2.38449"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.260575"
                        y3="-1.496281"
                        z3="-0.555508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.679838"
                        y3="-2.428806"
                        z3="0.35738"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.086973"
                        y3="-0.717827"
                        z3="-1.624807"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.234421"
                        y3="-0.359785"
                        z3="-2.520648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.764649"
                        y3="-0.137002"
                        z3="-2.024627"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.557743"
                        y3="-2.471358"
                        z3="-0.365162"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.756575"
                        y3="-1.0213"
                        z3="-0.712836"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.512393"
                        y3="-0.206664"
                        z3="0.117013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.198444"
                        y3="-0.489069"
                        z3="-1.870455"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.727708"
                        y3="1.122608"
                        z3="-0.215219"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.404904"
                        y3="0.844236"
                        z3="-2.186283"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.172526"
                        y3="1.659217"
                        z3="-1.369175"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.160471"
                        y3="3.127196"
                        z3="0.946209"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.166405"
                        y3="4.079303"
                        z3="1.026867"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.845771"
                        y3="3.463562"
                        z3="1.246042"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.853486"
                        y3="5.374389"
                        z3="1.409501"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.54675"
                        y3="4.764622"
                        z3="1.618285"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.544084"
                        y3="5.725655"
                        z3="1.70094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.899564"
                        y3="-1.135552"
                        z3="1.114065"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.133665"
                        y3="-3.187604"
                        z3="-1.0510"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.591769"
                        y3="-5.340853"
                        z3="0.490774"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.249198"
                        y3="-4.198569"
                        z3="-0.678425"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.978957"
                        y3="-4.344021"
                        z3="0.918508"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.674032"
                        y3="-3.53303"
                        z3="2.975042"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.125499"
                        y3="-2.716228"
                        z3="2.787987"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.241597"
                        y3="-4.455339"
                        z3="2.530691"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.264367"
                        y3="-1.852506"
                        z3="-0.339663"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.166654"
                        y3="-0.822363"
                        z3="-2.199119"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.040864"
                        y3="-0.672937"
                        z3="-3.549703"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.387731"
                        y3="0.721742"
                        z3="-2.548937"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.446628"
                        y3="-0.526687"
                        z3="-2.995564"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.971286"
                        y3="-0.332649"
                        z3="-1.307545"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.843126"
                        y3="0.946807"
                        z3="-2.139037"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.129515"
                        y3="-3.106456"
                        z3="-1.043413"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.900436"
                        y3="-2.672894"
                        z3="0.652007"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.930271"
                        y3="-0.595375"
                        z3="1.037411"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.600273"
                        y3="-1.110356"
                        z3="-2.52458"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.971326"
                        y3="1.255941"
                        z3="-3.088126"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.336316"
                        y3="2.697222"
                        z3="-1.628192"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.185393"
                        y3="3.799002"
                        z3="0.794426"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.063369"
                        y3="2.717039"
                        z3="1.195834"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.64082"
                        y3="6.113941"
                        z3="1.472607"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.522931"
                        y3="5.024574"
                        z3="1.852862"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.302671"
                        y3="6.73854"
                        z3="1.993103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.2078,-2.8826,-.5409;-.3625,-1.8022,1.3331;3.5258,1.8553,.6133;-3.0993,-3.293,.9302;-3.2017,-1.9021,.4038;-2.0545,-2.784,-.0481;-4.0296,-4.3477,.3787;-2.7563,-3.5038,2.3845;-4.2606,-1.4963,-.5555;-.6798,-2.4288,.3574;-4.087,-.7178,-1.6248;-5.2344,-.3598,-2.5206;-2.7646,-.137,-2.0246;1.5577,-2.4714,-.3652;1.7566,-1.0213,-.7128;2.5124,-.2067,.117;1.1984,-.4891,-1.8705;2.7277,1.1226,-.2152;1.4049,.8442,-2.1863;2.1725,1.6592,-1.3692;3.1605,3.1272,.9462;4.1664,4.0793,1.0269;1.8458,3.4636,1.246;3.8535,5.3744,1.4095;1.5468,4.7646,1.6183;2.5441,5.7257,1.7009;-2.8996,-1.1356,1.1141;-2.1337,-3.1876,-1.051;-3.5918,-5.3409,.4908;-4.2492,-4.1986,-.6784;-4.979,-4.344,.9185;-3.674,-3.533,2.975;-2.1255,-2.7162,2.788;-2.2416,-4.4553,2.5307;-5.2644,-1.8525,-.3397;-6.1667,-.8224,-2.1991;-5.0409,-.6729,-3.5497;-5.3877,.7217,-2.5489;-2.4466,-.5267,-2.9956;-1.9713,-.3326,-1.3075;-2.8431,.9468,-2.139;2.1295,-3.1065,-1.0434;1.9004,-2.6729,.652;2.9303,-.5954,1.0374;.6003,-1.1104,-2.5246;.9713,1.2559,-3.0881;2.3363,2.6972,-1.6282;5.1854,3.799,.7944;1.0634,2.717,1.1958;4.6408,6.1139,1.4726;.5229,5.0246,1.8529;2.3027,6.7385,1.9931;</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">1560</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">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2227.3399646350 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">6.511e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.243 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">1.504 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.794 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="0.20779257"
                                 y3="-2.88264782"
                                 z3="-0.54088579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.36250309"
                                 y3="-1.80222728"
                                 z3="1.3331207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.52582724"
                                 y3="1.85534824"
                                 z3="0.61328304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.09929305"
                                 y3="-3.29303581"
                                 z3="0.93022949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.20168743"
                                 y3="-1.90209299"
                                 z3="0.40383781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.05451213"
                                 y3="-2.78402003"
                                 z3="-0.04814206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.02963774"
                                 y3="-4.34766787"
                                 z3="0.37873275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.75634712"
                                 y3="-3.50381672"
                                 z3="2.38448968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.26057501"
                                 y3="-1.49628113"
                                 z3="-0.55550783">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.67983773"
                                 y3="-2.42880598"
                                 z3="0.35737965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.086973"
                                 y3="-0.71782666"
                                 z3="-1.62480707">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.23442103"
                                 y3="-0.3597847"
                                 z3="-2.52064786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.764649"
                                 y3="-0.13700196"
                                 z3="-2.02462681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.55774339"
                                 y3="-2.47135801"
                                 z3="-0.36516231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.75657454"
                                 y3="-1.02129989"
                                 z3="-0.71283562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.51239349"
                                 y3="-0.20666403"
                                 z3="0.11701292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.19844444"
                                 y3="-0.48906935"
                                 z3="-1.87045501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.72770815"
                                 y3="1.12260832"
                                 z3="-0.21521942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.40490376"
                                 y3="0.84423646"
                                 z3="-2.18628274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.17252612"
                                 y3="1.6592174"
                                 z3="-1.36917491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.1604713"
                                 y3="3.12719599"
                                 z3="0.94620921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.16640516"
                                 y3="4.07930315"
                                 z3="1.02686708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.84577104"
                                 y3="3.46356165"
                                 z3="1.24604205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.85348589"
                                 y3="5.37438858"
                                 z3="1.40950101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.54675022"
                                 y3="4.76462191"
                                 z3="1.6182847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.54408363"
                                 y3="5.72565509"
                                 z3="1.70093984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.89956364"
                                 y3="-1.13555219"
                                 z3="1.11406541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.13366524"
                                 y3="-3.18760428"
                                 z3="-1.05100036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.59176894"
                                 y3="-5.34085332"
                                 z3="0.49077449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.24919754"
                                 y3="-4.19856934"
                                 z3="-0.67842513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.97895684"
                                 y3="-4.34402135"
                                 z3="0.91850797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.67403188"
                                 y3="-3.53302988"
                                 z3="2.97504202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.12549896"
                                 y3="-2.71622781"
                                 z3="2.78798732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.24159656"
                                 y3="-4.45533905"
                                 z3="2.53069099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.26436723"
                                 y3="-1.85250558"
                                 z3="-0.33966301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.166654"
                                 y3="-0.82236283"
                                 z3="-2.19911893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.04086402"
                                 y3="-0.6729368"
                                 z3="-3.54970279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.38773124"
                                 y3="0.72174165"
                                 z3="-2.54893681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.44662827"
                                 y3="-0.52668741"
                                 z3="-2.99556376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.97128628"
                                 y3="-0.33264907"
                                 z3="-1.30754472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.84312553"
                                 y3="0.94680653"
                                 z3="-2.13903731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.12951477"
                                 y3="-3.10645563"
                                 z3="-1.04341339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.90043617"
                                 y3="-2.6728941"
                                 z3="0.65200676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.93027132"
                                 y3="-0.59537498"
                                 z3="1.03741125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.60027252"
                                 y3="-1.11035565"
                                 z3="-2.52458028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.97132648"
                                 y3="1.25594142"
                                 z3="-3.08812553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.33631642"
                                 y3="2.69722167"
                                 z3="-1.62819191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.1853926"
                                 y3="3.79900228"
                                 z3="0.79442596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.06336877"
                                 y3="2.71703879"
                                 z3="1.19583391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.64081982"
                                 y3="6.1139409"
                                 z3="1.47260712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.52293128"
                                 y3="5.02457403"
                                 z3="1.85286232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.30267139"
                                 y3="6.73853996"
                                 z3="1.99310319">
                              <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 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.2078,-2.8826,-.5409;-.3625,-1.8022,1.3331;3.5258,1.8553,.6133;-3.0993,-3.293,.9302;-3.2017,-1.9021,.4038;-2.0545,-2.784,-.0481;-4.0296,-4.3477,.3787;-2.7563,-3.5038,2.3845;-4.2606,-1.4963,-.5555;-.6798,-2.4288,.3574;-4.087,-.7178,-1.6248;-5.2344,-.3598,-2.5206;-2.7646,-.137,-2.0246;1.5577,-2.4714,-.3652;1.7566,-1.0213,-.7128;2.5124,-.2067,.117;1.1984,-.4891,-1.8705;2.7277,1.1226,-.2152;1.4049,.8442,-2.1863;2.1725,1.6592,-1.3692;3.1605,3.1272,.9462;4.1664,4.0793,1.0269;1.8458,3.4636,1.246;3.8535,5.3744,1.4095;1.5468,4.7646,1.6183;2.5441,5.7257,1.7009;-2.8996,-1.1356,1.1141;-2.1337,-3.1876,-1.051;-3.5918,-5.3409,.4908;-4.2492,-4.1986,-.6784;-4.979,-4.344,.9185;-3.674,-3.533,2.975;-2.1255,-2.7162,2.788;-2.2416,-4.4553,2.5307;-5.2644,-1.8525,-.3397;-6.1667,-.8224,-2.1991;-5.0409,-.6729,-3.5497;-5.3877,.7217,-2.5489;-2.4466,-.5267,-2.9956;-1.9713,-.3326,-1.3075;-2.8431,.9468,-2.139;2.1295,-3.1065,-1.0434;1.9004,-2.6729,.652;2.9303,-.5954,1.0374;.6003,-1.1104,-2.5246;.9713,1.2559,-3.0881;2.3363,2.6972,-1.6282;5.1854,3.799,.7944;1.0634,2.717,1.1958;4.6408,6.1139,1.4726;.5229,5.0246,1.8529;2.3027,6.7385,1.9931;</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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.207793"
                        y3="-2.882648"
                        z3="-0.540886"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.362503"
                        y3="-1.802227"
                        z3="1.333121"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.525827"
                        y3="1.855348"
                        z3="0.613283"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.099293"
                        y3="-3.293036"
                        z3="0.930229"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.201687"
                        y3="-1.902093"
                        z3="0.403838"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.054512"
                        y3="-2.78402"
                        z3="-0.048142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.029638"
                        y3="-4.347668"
                        z3="0.378733"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.756347"
                        y3="-3.503817"
                        z3="2.38449"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.260575"
                        y3="-1.496281"
                        z3="-0.555508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.679838"
                        y3="-2.428806"
                        z3="0.35738"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.086973"
                        y3="-0.717827"
                        z3="-1.624807"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.234421"
                        y3="-0.359785"
                        z3="-2.520648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.764649"
                        y3="-0.137002"
                        z3="-2.024627"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.557743"
                        y3="-2.471358"
                        z3="-0.365162"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.756575"
                        y3="-1.0213"
                        z3="-0.712836"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.512393"
                        y3="-0.206664"
                        z3="0.117013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.198444"
                        y3="-0.489069"
                        z3="-1.870455"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.727708"
                        y3="1.122608"
                        z3="-0.215219"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.404904"
                        y3="0.844236"
                        z3="-2.186283"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.172526"
                        y3="1.659217"
                        z3="-1.369175"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.160471"
                        y3="3.127196"
                        z3="0.946209"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.166405"
                        y3="4.079303"
                        z3="1.026867"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.845771"
                        y3="3.463562"
                        z3="1.246042"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.853486"
                        y3="5.374389"
                        z3="1.409501"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.54675"
                        y3="4.764622"
                        z3="1.618285"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.544084"
                        y3="5.725655"
                        z3="1.70094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.899564"
                        y3="-1.135552"
                        z3="1.114065"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.133665"
                        y3="-3.187604"
                        z3="-1.0510"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.591769"
                        y3="-5.340853"
                        z3="0.490774"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.249198"
                        y3="-4.198569"
                        z3="-0.678425"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.978957"
                        y3="-4.344021"
                        z3="0.918508"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.674032"
                        y3="-3.53303"
                        z3="2.975042"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.125499"
                        y3="-2.716228"
                        z3="2.787987"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.241597"
                        y3="-4.455339"
                        z3="2.530691"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.264367"
                        y3="-1.852506"
                        z3="-0.339663"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.166654"
                        y3="-0.822363"
                        z3="-2.199119"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.040864"
                        y3="-0.672937"
                        z3="-3.549703"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.387731"
                        y3="0.721742"
                        z3="-2.548937"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.446628"
                        y3="-0.526687"
                        z3="-2.995564"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.971286"
                        y3="-0.332649"
                        z3="-1.307545"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.843126"
                        y3="0.946807"
                        z3="-2.139037"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.129515"
                        y3="-3.106456"
                        z3="-1.043413"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.900436"
                        y3="-2.672894"
                        z3="0.652007"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.930271"
                        y3="-0.595375"
                        z3="1.037411"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.600273"
                        y3="-1.110356"
                        z3="-2.52458"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.971326"
                        y3="1.255941"
                        z3="-3.088126"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.336316"
                        y3="2.697222"
                        z3="-1.628192"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.185393"
                        y3="3.799002"
                        z3="0.794426"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.063369"
                        y3="2.717039"
                        z3="1.195834"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.64082"
                        y3="6.113941"
                        z3="1.472607"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.522931"
                        y3="5.024574"
                        z3="1.852862"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.302671"
                        y3="6.73854"
                        z3="1.993103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.2078,-2.8826,-.5409;-.3625,-1.8022,1.3331;3.5258,1.8553,.6133;-3.0993,-3.293,.9302;-3.2017,-1.9021,.4038;-2.0545,-2.784,-.0481;-4.0296,-4.3477,.3787;-2.7563,-3.5038,2.3845;-4.2606,-1.4963,-.5555;-.6798,-2.4288,.3574;-4.087,-.7178,-1.6248;-5.2344,-.3598,-2.5206;-2.7646,-.137,-2.0246;1.5577,-2.4714,-.3652;1.7566,-1.0213,-.7128;2.5124,-.2067,.117;1.1984,-.4891,-1.8705;2.7277,1.1226,-.2152;1.4049,.8442,-2.1863;2.1725,1.6592,-1.3692;3.1605,3.1272,.9462;4.1664,4.0793,1.0269;1.8458,3.4636,1.246;3.8535,5.3744,1.4095;1.5468,4.7646,1.6183;2.5441,5.7257,1.7009;-2.8996,-1.1356,1.1141;-2.1337,-3.1876,-1.051;-3.5918,-5.3409,.4908;-4.2492,-4.1986,-.6784;-4.979,-4.344,.9185;-3.674,-3.533,2.975;-2.1255,-2.7162,2.788;-2.2416,-4.4553,2.5307;-5.2644,-1.8525,-.3397;-6.1667,-.8224,-2.1991;-5.0409,-.6729,-3.5497;-5.3877,.7217,-2.5489;-2.4466,-.5267,-2.9956;-1.9713,-.3326,-1.3075;-2.8431,.9468,-2.139;2.1295,-3.1065,-1.0434;1.9004,-2.6729,.652;2.9303,-.5954,1.0374;.6003,-1.1104,-2.5246;.9713,1.2559,-3.0881;2.3363,2.6972,-1.6282;5.1854,3.799,.7944;1.0634,2.717,1.1958;4.6408,6.1139,1.4726;.5229,5.0246,1.8529;2.3027,6.7385,1.9931;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2227.33996464</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3345.18648953</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5943.47070345</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2598.28421392</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.70467239</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.85814750</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448249</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">94.000023215885</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">94.000023215885</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">188.000046431770</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.232294127149</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.0050 17.0309 17.1743 17.3058 17.3355 17.4914 17.6346 17.7837 17.8821 18.0341 18.2315 18.5150 18.5990 18.7181 18.8289 18.9244 19.1347 19.3056 19.4298 19.8180 19.8840 19.9049 20.0203 20.1030 20.2037 20.2507 20.4182 20.6533 20.6928 20.8278 20.8442 20.9958 21.1376 21.1722 21.4071 21.6597 21.8464 21.9024 22.0030 22.0845 22.1559 22.2231 22.5419 22.6030 22.8323 22.8969 23.0966 23.1739 23.2825 23.3798 23.7332 23.7502 23.8311 24.0054 24.0889 24.2181 24.4036 24.5950 24.7551 24.8940 25.1281 25.1708 25.5348 25.6557 25.7148 25.9589 26.0858 26.3027 26.3720 26.4717 26.5386 26.6930 26.9047 27.1387 27.2204 27.3205 27.4097 27.5695 27.7886 27.9145 28.0053 28.2723 28.3314 28.4233 28.5118 28.6199 28.8454 28.9051 29.0056 29.1886 29.2889 29.3319 29.3427 29.6349 29.6985 29.7572 29.9830 30.0196 30.1007 30.1934 30.3491 30.4489 30.6855 30.6976 30.9277 30.9873 31.1807 31.4058 31.4318 31.5108 31.6607 31.8336 31.8620 31.9935 32.0964 32.1352 32.3351 32.5101 32.6226 32.7764 32.9963 33.0409 33.1934 33.3076 33.4483 33.6303 33.8323 33.9949 34.1046 34.1506 34.2445 34.3490 34.4371 34.6433 34.9430 35.0375 35.1487 35.2856 35.4021 35.5099 35.6227 35.7294 35.8949 36.0621 36.1939 36.2996 36.3577 36.4947 36.8023 36.8798 37.1134 37.2647 37.3648 37.4923 37.5449 37.5892 37.7172 37.8936 38.0703 38.1669 38.3087 38.3708 38.3818 38.7713 38.8341 38.9188 38.9912 39.0052 39.0736 39.4241 39.4391 39.4873 39.6625 39.7661 39.9400 40.1692 40.3553 40.4660 40.5262 40.6030 40.6663 40.7942 40.9039 40.9767 41.1416 41.2598 41.6535 41.7091 41.8647 41.9642 42.0505 42.2201 42.2879 42.3688 42.5956 42.6797 42.6990 42.9239 43.0875 43.1684 43.2821 43.3496 43.4833 43.5078 43.6508 43.8436 43.8901 43.9395 44.0185 44.1338 44.3390 44.4741 44.6311 44.7160 44.8847 45.0118 45.0998 45.3212 45.4641 45.5639 45.6520 45.8687 45.9420 46.1180 46.1921 46.3602 46.4599 46.6323 46.7066 46.8442 47.0540 47.1353 47.2122 47.4659 47.5908 47.6779 47.7923 47.9820 48.1473 48.2993 48.3597 48.5734 48.9224 49.1122 49.3004 49.4416 49.6027 49.6397 50.0010 50.0894 50.2706 50.3940 50.5061 50.7484 51.1813 51.3586 51.6946 51.7494 51.9075 51.9813 52.1944 52.6974 52.7979 53.1179 53.4451 53.6142 53.9798 54.0434 54.5567 54.7582 54.9140 55.1141 55.4281 55.6563 55.8879 55.9552 56.1303 56.2374 56.5148 56.5435 56.7387 57.0074 57.2555 57.5450 57.7130 58.0746 58.4128 58.5162 58.6372 59.1295 59.2670 59.3073 59.6773 59.8279 60.0706 60.2305 60.3862 60.6550 60.9113 61.4017 61.7284 62.1218 62.2304 62.3860 62.4259 62.9110 63.0541 63.4909 63.6137 63.8357 64.2505 64.4135 64.8813 64.9917 65.0846 65.2080 65.5456 65.6341 66.0937 66.1735 66.4064 66.5935 66.9781 67.2880 67.4581 67.6490 67.6944 67.8591 68.1165 68.5111 68.6261 68.9069 69.1628 69.6075 69.7311 70.0766 70.3050 70.6632 70.7424 70.9974 71.3821 71.4388 71.8236 72.1882 72.2563 72.3832 72.6261 72.8018 72.9377 73.2341 73.4086 73.5141 74.0089 74.2210 74.3481 74.5516 74.7225 74.8676 75.0300 75.1103 75.2657 75.5666 75.8751 76.0045 76.2694 76.2988 76.5143 76.6742 76.8748 76.9535 77.2053 77.2776 77.5199 77.5711 77.6611 77.9736 78.0916 78.3011 78.3833 78.5166 78.5468 78.8706 79.0632 79.1957 79.2899 79.3547 79.4044 79.4810 79.5858 79.6531 79.6969 79.8970 80.0085 80.1093 80.2946 80.5113 80.7236 80.7841 80.9744 81.0899 81.2545 81.4313 81.4748 81.6824 81.7689 81.9303 82.1361 82.1649 82.2520 82.4047 82.4848 82.6446 82.6913 82.9687 83.0969 83.2264 83.3184 83.5252 83.6296 83.6600 83.7728 83.9028 84.0547 84.2104 84.3127 84.5197 84.6364 84.7699 84.9250 84.9764 85.1192 85.2431 85.3500 85.4065 85.4649 85.6647 85.7343 85.8146 85.9468 86.0145 86.1057 86.1927 86.2576 86.3857 86.4894 86.6901 86.7499 86.8861 86.9497 87.0554 87.2226 87.5820 87.6865 87.8846 87.9401 88.0763 88.2416 88.3920 88.4735 88.4978 88.5913 88.8415 88.9474 89.1310 89.1896 89.2604 89.2906 89.5075 89.6902 89.7105 89.8543 90.0161 90.0839 90.2532 90.3032 90.4482 90.6409 90.9032 91.1396 91.3732 91.4536 91.5608 91.7931 91.8735 91.9718 92.1100 92.1851 92.3710 92.4940 92.5694 92.6747 92.7658 92.9275 93.0424 93.2040 93.2166 93.3393 93.3998 93.5336 93.5601 93.6118 93.7338 93.8665 94.0145 94.0969 94.3071 94.3703 94.5316 94.7767 94.7981 95.0186 95.1069 95.2798 95.3202 95.4565 95.5239 95.5980 95.7682 96.0654 96.1610 96.2785 96.4030 96.4316 96.6905 96.8020 96.8459 96.9600 97.0076 97.1642 97.3503 97.4701 97.5981 97.7640 97.8766 97.9544 98.1212 98.1687 98.2607 98.3797 98.5488 98.6347 98.9804 99.0363 99.1009 99.2077 99.4566 99.5138 99.6438 99.7190 99.8451 99.9648 100.1865 100.3298 100.5383 100.5997 100.7052 100.8232 100.9635 101.3046 101.3958 101.6165 101.7243 102.0158 102.2250 102.3055 102.5824 102.6556 102.8228 102.8881 103.0007 103.2392 103.4876 103.6949 103.8553 103.9315 104.3971 104.4423 104.6955 104.8596 104.9494 105.2269 105.2891 105.4614 105.4972 105.5829 105.7808 105.8619 105.9749 106.1215 106.2699 106.3078 106.3874 106.4510 106.5117 106.6736 106.8629 107.0147 107.1862 107.2734 107.4257 107.5004 107.6537 107.7582 108.1354 108.2773 108.4239 108.4687 108.5870 108.7658 109.0133 109.1806 109.2249 109.3116 109.3765 109.5341 109.7330 109.9525 110.0896 110.1900 110.3215 110.5189 110.5990 110.8104 110.9438 110.9992 111.4218 111.5000 111.5670 111.7010 111.8199 112.0455 112.2026 112.3531 112.5842 112.7361 112.8610 113.1508 113.2465 113.4021 113.4497 113.6118 113.7782 114.2261 114.2901 114.4879 114.5415 114.6387 114.6819 114.7262 114.9380 114.9878 115.0634 115.2627 115.4081 115.6128 115.6975 115.8185 116.1097 116.1715 116.2262 116.4832 116.5925 116.7855 116.8659 117.0226 117.1504 117.2852 117.3194 117.4851 117.6396 117.6571 117.8730 117.9142 117.9428 118.0738 118.2426 118.3855 118.4682 118.5535 118.7488 118.9252 119.0464 119.1692 119.2066 119.4110 119.7142 119.7721 119.8910 120.1365 120.2506 120.3894 120.5252 120.6980 120.8006 120.8592 120.9016 121.4673 121.5402 121.6777 122.0489 122.0676 122.3248 122.3811 122.5475 122.9227 123.0165 123.1716 123.6678 123.7608 123.8653 124.1030 124.4414 124.6483 124.9647 125.0793 125.1692 125.4485 125.7569 125.8322 126.3848 126.4872 126.5837 127.0613 127.6989 127.9174 128.2256 128.3330 128.7436 128.9301 129.0534 129.0902 129.2491 129.3169 129.5747 129.7985 129.8833 130.0186 130.1112 130.2958 130.4910 130.6441 130.8284 130.8756 131.1358 131.1987 131.3459 131.3777 131.7044 131.7995 132.1182 132.1837 132.3519 132.6210 132.8710 132.9341 133.2178 133.4049 133.7353 133.8866 134.1151 134.5132 134.5995 134.8306 134.9588 135.1005 135.2377 135.7458 135.8989 136.3707 136.6724 136.8024 136.9842 137.4989 137.6801 137.9001 138.1846 138.4141 138.5253 138.5477 138.9506 139.1463 139.2684 140.2178 140.5137 140.8078 141.0430 141.1990 141.3380 141.3743 141.4723 142.2082 142.7579 143.0322 143.0982 143.5563 143.9808 144.1594 144.3125 144.3370 144.4775 144.6727 145.0130 145.1103 145.2293 145.3571 145.4376 145.7145 145.8883 146.0970 146.2902 146.4471 146.5713 146.8252 147.0427 147.2781 147.7693 147.8986 148.0077 148.1541 148.3182 148.3392 148.5748 148.8169 149.0201 149.4920 149.5754 149.7718 149.8141 149.9025 150.1692 150.2712 150.5538 150.8274 151.0608 151.2489 151.3914 151.6415 151.8084 152.4245 152.7054 152.7360 152.8215 153.3354 153.4845 153.8043 154.5690 154.6220 154.7819 154.8145 155.2930 155.9027 155.9688 156.5151 156.6543 156.8185 157.0694 157.4110 157.5436 157.6170 157.9476 158.2843 159.0395 159.3678 159.4732 159.6714 159.9040 160.0290 160.1821 160.7803 161.1913 161.5301 161.8602 162.9194 164.3325 164.7712 164.9726 165.9474 167.5049 168.8059 170.3821 171.9787 172.4971 172.7877 173.5680 174.7594 176.9544 177.7246 179.4656 180.2035 181.0569 182.5627 185.2564 186.6612 187.2149 187.5032 189.4554 190.1227 192.3263 192.6382 193.8339 196.1546 196.8719 199.5721 202.2012 205.2239 206.4920 207.3147 617.9116 620.4860 621.1226 625.8784 631.3528 631.6048 632.1173 633.9403 634.4056 635.3513 635.9619 636.9044 637.7702 639.3699 640.2082 642.4004 643.6363 644.7655 647.9075 650.6085 651.5042 657.5503 658.3294 1201.5425 1209.8551 1215.1327</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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">-0.269192 -0.379710 -0.301397 0.125973 -0.009836 -0.106500 -0.270294 -0.259388 -0.247639 0.309056 0.001022 -0.212454 -0.229310 0.070215 0.069128 -0.172423 -0.257331 0.192317 -0.078878 -0.157386 0.219829 -0.202793 -0.142166 -0.096282 -0.121804 -0.141723 0.106491 0.088054 0.091424 0.085479 0.089416 0.082141 0.102286 0.084451 0.092620 0.079001 0.083758 0.087773 0.085567 0.089118 0.090699 0.107136 0.100570 0.105968 0.124996 0.123812 0.131821 0.124032 0.138202 0.124197 0.126111 0.123841</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">8.2692 8.3797 8.3014 5.8740 6.0098 6.1065 6.2703 6.2594 6.2476 5.6909 5.9990 6.2125 6.2293 5.9298 5.9309 6.1724 6.2573 5.8077 6.0789 6.1574 5.7802 6.2028 6.1422 6.0963 6.1218 6.1417 0.8935 0.9119 0.9086 0.9145 0.9106 0.9179 0.8977 0.9155 0.9074 0.9210 0.9162 0.9122 0.9144 0.9109 0.9093 0.8929 0.8994 0.8940 0.8750 0.8762 0.8682 0.8760 0.8618 0.8758 0.8739 0.8762</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">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 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="52">-0.2692 -0.3797 -0.3014 0.1260 -0.0098 -0.1065 -0.2703 -0.2594 -0.2476 0.3091 0.0010 -0.2125 -0.2293 0.0702 0.0691 -0.1724 -0.2573 0.1923 -0.0789 -0.1574 0.2198 -0.2028 -0.1422 -0.0963 -0.1218 -0.1417 0.1065 0.0881 0.0914 0.0855 0.0894 0.0821 0.1023 0.0845 0.0926 0.0790 0.0838 0.0878 0.0856 0.0891 0.0907 0.1071 0.1006 0.1060 0.1250 0.1238 0.1318 0.1240 0.1382 0.1242 0.1261 0.1238</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1123 2.1197 2.0982 3.7385 3.8061 3.8162 3.9079 3.9035 3.9033 4.2261 3.7483 3.9414 3.9406 3.8562 3.6530 4.0717 3.9808 3.8946 3.9087 3.9604 3.8327 4.0288 3.9228 3.9391 3.9474 3.9563 1.0250 1.0304 1.0063 1.0051 1.0021 1.0020 1.0224 1.0021 1.0103 1.0099 0.9991 0.9987 1.0000 1.0083 1.0036 0.9876 1.0119 1.0246 1.0130 1.0008 1.0032 1.0139 1.0034 0.9989 1.0002 1.0005</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1123 2.1197 2.0982 3.7385 3.8061 3.8162 3.9079 3.9035 3.9033 4.2261 3.7483 3.9414 3.9406 3.8562 3.6530 4.0717 3.9808 3.8946 3.9087 3.9604 3.8327 4.0288 3.9228 3.9391 3.9474 3.9563 1.0250 1.0304 1.0063 1.0051 1.0021 1.0020 1.0224 1.0021 1.0103 1.0099 0.9991 0.9987 1.0000 1.0083 1.0036 0.9876 1.0119 1.0246 1.0130 1.0008 1.0032 1.0139 1.0034 0.9989 1.0002 1.0005</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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="54">1.1415 0.8981 1.9608 0.9550 0.9572 0.9601 0.8705 0.9249 0.9570 0.8965 0.9545 1.0048 1.0070 1.0200 0.9920 0.9916 0.9975 0.9907 0.9844 0.9938 1.8676 0.9983 0.9648 0.9663 0.9965 0.9832 0.9856 0.9847 0.9921 0.9853 0.9210 0.9744 1.0170 1.4100 1.3506 1.4597 0.9561 1.4407 0.9874 1.3834 1.4260 0.9761 0.9637 1.4192 1.3711 1.4442 0.9720 1.4294 0.9604 1.4265 0.9755 1.4333 0.9727 0.9782</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025052147</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.871577040289</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-28.68113 28.16367 -0.51746 -10.26429 10.23844 -0.02585 -5.31272 4.59485 -0.71787</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.88531</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.25029</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
