<?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="0.444532"
                        y3="-1.964687"
                        z3="-1.462901"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.011257"
                        y3="-3.223573"
                        z3="0.336045"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.023287"
                        y3="2.200529"
                        z3="1.000311"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.995486"
                        y3="-2.77996"
                        z3="-0.49083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.603831"
                        y3="-1.794517"
                        z3="0.553408"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.739278"
                        y3="-1.952225"
                        z3="-0.690892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.132967"
                        y3="-2.448044"
                        z3="-1.427661"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.902776"
                        y3="-4.251313"
                        z3="-0.168541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.319372"
                        y3="-0.51914"
                        z3="0.797776"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.370395"
                        y3="-2.47503"
                        z3="-0.523504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.790366"
                        y3="0.526686"
                        z3="1.435856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.572048"
                        y3="1.785226"
                        z3="1.658452"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.388711"
                        y3="0.54668"
                        z3="1.963009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.836938"
                        y3="-2.166166"
                        z3="-1.280101"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.410714"
                        y3="-1.231971"
                        z3="-0.247035"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.916575"
                        y3="0.062477"
                        z3="-0.123912"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.464851"
                        y3="-1.645441"
                        z3="0.556223"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.489658"
                        y3="0.93623"
                        z3="0.790497"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.029088"
                        y3="-0.764904"
                        z3="1.466841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.551707"
                        y3="0.528683"
                        z3="1.586626"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.463827"
                        y3="2.924382"
                        z3="-0.010205"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.994559"
                        y3="2.95153"
                        z3="-1.294498"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.358339"
                        y3="3.70154"
                        z3="0.307687"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.397492"
                        y3="3.74701"
                        z3="-2.259898"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.222472"
                        y3="4.50014"
                        z3="-0.665187"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.288323"
                        y3="4.522446"
                        z3="-1.954071"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.154386"
                        y3="-2.246308"
                        z3="1.433563"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.825859"
                        y3="-1.160213"
                        z3="-1.425683"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.041266"
                        y3="-3.015804"
                        z3="-2.354834"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.164953"
                        y3="-1.391418"
                        z3="-1.692973"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.092612"
                        y3="-2.706731"
                        z3="-0.975421"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.106691"
                        y3="-4.478847"
                        z3="0.535682"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.730281"
                        y3="-4.83908"
                        z3="-1.072192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.844326"
                        y3="-4.589025"
                        z3="0.268936"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.342589"
                        y3="-0.444512"
                        z3="0.441764"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.068928"
                        y3="2.639994"
                        z3="1.198126"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.66058"
                        y3="2.011747"
                        z3="2.724059"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.577772"
                        y3="1.7243"
                        z3="1.244022"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.850327"
                        y3="-0.386217"
                        z3="1.80923"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.378534"
                        y3="0.765235"
                        z3="3.034059"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.810695"
                        y3="1.338468"
                        z3="1.480669"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.279465"
                        y3="-1.961619"
                        z3="-2.256691"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.058887"
                        y3="-3.203832"
                        z3="-1.023011"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.081637"
                        y3="0.384675"
                        z3="-0.733292"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.837493"
                        y3="-2.659206"
                        z3="0.481391"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.847659"
                        y3="-1.090376"
                        z3="2.094994"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.984575"
                        y3="1.220387"
                        z3="2.29695"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.866219"
                        y3="2.359521"
                        z3="-1.541413"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.033064"
                        y3="3.68295"
                        z3="1.316657"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.811267"
                        y3="3.76353"
                        z3="-3.259535"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.082831"
                        y3="5.105187"
                        z3="-0.410997"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.169962"
                        y3="5.142236"
                        z3="-2.712648"/>
               </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 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" 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 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" 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 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" 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:.4445,-1.9647,-1.4629;.0113,-3.2236,.336;2.0233,2.2005,1.0003;-2.9955,-2.78,-.4908;-2.6038,-1.7945,.5534;-1.7393,-1.9522,-.6909;-4.133,-2.448,-1.4277;-2.9028,-4.2513,-.1685;-3.3194,-.5191,.7978;-.3704,-2.475,-.5235;-2.7904,.5267,1.4359;-3.572,1.7852,1.6585;-1.3887,.5467,1.963;1.8369,-2.1662,-1.2801;2.4107,-1.232,-.247;1.9166,.0625,-.1239;3.4649,-1.6454,.5562;2.4897,.9362,.7905;4.0291,-.7649,1.4668;3.5517,.5287,1.5866;1.4638,2.9244,-.0102;1.9946,2.9515,-1.2945;.3583,3.7015,.3077;1.3975,3.747,-2.2599;-.2225,4.5001,-.6652;.2883,4.5224,-1.9541;-2.1544,-2.2463,1.4336;-1.8259,-1.1602,-1.4257;-4.0413,-3.0158,-2.3548;-4.165,-1.3914,-1.693;-5.0926,-2.7067,-.9754;-2.1067,-4.4788,.5357;-2.7303,-4.8391,-1.0722;-3.8443,-4.589,.2689;-4.3426,-.4445,.4418;-3.0689,2.64,1.1981;-3.6606,2.0117,2.7241;-4.5778,1.7243,1.244;-.8503,-.3862,1.8092;-1.3785,.7652,3.0341;-.8107,1.3385,1.4807;2.2795,-1.9616,-2.2567;2.0589,-3.2038,-1.023;1.0816,.3847,-.7333;3.8375,-2.6592,.4814;4.8477,-1.0904,2.095;3.9846,1.2204,2.2969;2.8662,2.3595,-1.5414;-.0331,3.6829,1.3167;1.8113,3.7635,-3.2595;-1.0828,5.1052,-.411;-.17,5.1422,-2.7126;</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">2323.9587780376 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">6.722e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.394 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">1.405 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.878 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="0.44453161"
                                 y3="-1.96468745"
                                 z3="-1.46290073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.01125723"
                                 y3="-3.22357338"
                                 z3="0.33604458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.023287"
                                 y3="2.20052887"
                                 z3="1.00031082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.9954864"
                                 y3="-2.77995996"
                                 z3="-0.49083009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.60383088"
                                 y3="-1.79451736"
                                 z3="0.55340779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.73927842"
                                 y3="-1.95222496"
                                 z3="-0.69089247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.13296693"
                                 y3="-2.44804391"
                                 z3="-1.42766097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.90277649"
                                 y3="-4.25131325"
                                 z3="-0.1685406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.31937178"
                                 y3="-0.51913959"
                                 z3="0.79777603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.37039458"
                                 y3="-2.47503043"
                                 z3="-0.52350401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.79036643"
                                 y3="0.5266855"
                                 z3="1.43585621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.57204764"
                                 y3="1.78522552"
                                 z3="1.65845201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.38871099"
                                 y3="0.54668024"
                                 z3="1.96300941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.83693837"
                                 y3="-2.16616612"
                                 z3="-1.28010109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4107142"
                                 y3="-1.23197059"
                                 z3="-0.24703527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.91657508"
                                 y3="0.06247699"
                                 z3="-0.12391152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.46485064"
                                 y3="-1.64544082"
                                 z3="0.55622322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.48965769"
                                 y3="0.93622994"
                                 z3="0.79049662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.02908801"
                                 y3="-0.76490364"
                                 z3="1.46684089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.55170745"
                                 y3="0.52868305"
                                 z3="1.58662557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.46382742"
                                 y3="2.9243818"
                                 z3="-0.01020505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.99455931"
                                 y3="2.95152966"
                                 z3="-1.29449799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.35833938"
                                 y3="3.70153955"
                                 z3="0.30768717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.39749156"
                                 y3="3.74701048"
                                 z3="-2.25989778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.2224725"
                                 y3="4.50014018"
                                 z3="-0.66518741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.28832337"
                                 y3="4.52244626"
                                 z3="-1.95407054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.15438614"
                                 y3="-2.24630773"
                                 z3="1.43356278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.82585906"
                                 y3="-1.16021314"
                                 z3="-1.42568326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.04126617"
                                 y3="-3.0158039"
                                 z3="-2.3548344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.16495283"
                                 y3="-1.39141815"
                                 z3="-1.69297315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.092612"
                                 y3="-2.70673106"
                                 z3="-0.97542121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.10669074"
                                 y3="-4.4788469"
                                 z3="0.53568213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.73028076"
                                 y3="-4.83907969"
                                 z3="-1.07219213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.84432649"
                                 y3="-4.5890249"
                                 z3="0.26893555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.34258892"
                                 y3="-0.44451151"
                                 z3="0.44176402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.06892814"
                                 y3="2.63999396"
                                 z3="1.1981256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.66058008"
                                 y3="2.01174716"
                                 z3="2.72405901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.57777195"
                                 y3="1.72430016"
                                 z3="1.24402176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.85032668"
                                 y3="-0.38621718"
                                 z3="1.80923023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.37853369"
                                 y3="0.76523506"
                                 z3="3.03405944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.81069502"
                                 y3="1.33846753"
                                 z3="1.48066918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.27946547"
                                 y3="-1.96161926"
                                 z3="-2.25669099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.05888667"
                                 y3="-3.20383182"
                                 z3="-1.02301092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.08163724"
                                 y3="0.38467475"
                                 z3="-0.7332924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.837493"
                                 y3="-2.65920569"
                                 z3="0.48139051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.8476593"
                                 y3="-1.09037609"
                                 z3="2.09499382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.98457482"
                                 y3="1.22038709"
                                 z3="2.29695005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.86621884"
                                 y3="2.35952095"
                                 z3="-1.54141293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.03306438"
                                 y3="3.68294983"
                                 z3="1.31665655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.81126702"
                                 y3="3.76353048"
                                 z3="-3.25953458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.08283139"
                                 y3="5.10518733"
                                 z3="-0.41099692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.16996237"
                                 y3="5.14223595"
                                 z3="-2.71264846">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" 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 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" 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 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" 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 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" 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:.4445,-1.9647,-1.4629;.0113,-3.2236,.336;2.0233,2.2005,1.0003;-2.9955,-2.78,-.4908;-2.6038,-1.7945,.5534;-1.7393,-1.9522,-.6909;-4.133,-2.448,-1.4277;-2.9028,-4.2513,-.1685;-3.3194,-.5191,.7978;-.3704,-2.475,-.5235;-2.7904,.5267,1.4359;-3.572,1.7852,1.6585;-1.3887,.5467,1.963;1.8369,-2.1662,-1.2801;2.4107,-1.232,-.247;1.9166,.0625,-.1239;3.4649,-1.6454,.5562;2.4897,.9362,.7905;4.0291,-.7649,1.4668;3.5517,.5287,1.5866;1.4638,2.9244,-.0102;1.9946,2.9515,-1.2945;.3583,3.7015,.3077;1.3975,3.747,-2.2599;-.2225,4.5001,-.6652;.2883,4.5224,-1.9541;-2.1544,-2.2463,1.4336;-1.8259,-1.1602,-1.4257;-4.0413,-3.0158,-2.3548;-4.165,-1.3914,-1.693;-5.0926,-2.7067,-.9754;-2.1067,-4.4788,.5357;-2.7303,-4.8391,-1.0722;-3.8443,-4.589,.2689;-4.3426,-.4445,.4418;-3.0689,2.64,1.1981;-3.6606,2.0117,2.7241;-4.5778,1.7243,1.244;-.8503,-.3862,1.8092;-1.3785,.7652,3.0341;-.8107,1.3385,1.4807;2.2795,-1.9616,-2.2567;2.0589,-3.2038,-1.023;1.0816,.3847,-.7333;3.8375,-2.6592,.4814;4.8477,-1.0904,2.095;3.9846,1.2204,2.297;2.8662,2.3595,-1.5414;-.0331,3.6829,1.3167;1.8113,3.7635,-3.2595;-1.0828,5.1052,-.411;-.17,5.1422,-2.7126;</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="0.444532"
                        y3="-1.964687"
                        z3="-1.462901"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.011257"
                        y3="-3.223573"
                        z3="0.336045"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.023287"
                        y3="2.200529"
                        z3="1.000311"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.995486"
                        y3="-2.77996"
                        z3="-0.49083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.603831"
                        y3="-1.794517"
                        z3="0.553408"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.739278"
                        y3="-1.952225"
                        z3="-0.690892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.132967"
                        y3="-2.448044"
                        z3="-1.427661"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.902776"
                        y3="-4.251313"
                        z3="-0.168541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.319372"
                        y3="-0.51914"
                        z3="0.797776"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.370395"
                        y3="-2.47503"
                        z3="-0.523504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.790366"
                        y3="0.526686"
                        z3="1.435856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.572048"
                        y3="1.785226"
                        z3="1.658452"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.388711"
                        y3="0.54668"
                        z3="1.963009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.836938"
                        y3="-2.166166"
                        z3="-1.280101"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.410714"
                        y3="-1.231971"
                        z3="-0.247035"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.916575"
                        y3="0.062477"
                        z3="-0.123912"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.464851"
                        y3="-1.645441"
                        z3="0.556223"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.489658"
                        y3="0.93623"
                        z3="0.790497"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.029088"
                        y3="-0.764904"
                        z3="1.466841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.551707"
                        y3="0.528683"
                        z3="1.586626"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.463827"
                        y3="2.924382"
                        z3="-0.010205"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.994559"
                        y3="2.95153"
                        z3="-1.294498"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.358339"
                        y3="3.70154"
                        z3="0.307687"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.397492"
                        y3="3.74701"
                        z3="-2.259898"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.222472"
                        y3="4.50014"
                        z3="-0.665187"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.288323"
                        y3="4.522446"
                        z3="-1.954071"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.154386"
                        y3="-2.246308"
                        z3="1.433563"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.825859"
                        y3="-1.160213"
                        z3="-1.425683"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.041266"
                        y3="-3.015804"
                        z3="-2.354834"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.164953"
                        y3="-1.391418"
                        z3="-1.692973"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.092612"
                        y3="-2.706731"
                        z3="-0.975421"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.106691"
                        y3="-4.478847"
                        z3="0.535682"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.730281"
                        y3="-4.83908"
                        z3="-1.072192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.844326"
                        y3="-4.589025"
                        z3="0.268936"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.342589"
                        y3="-0.444512"
                        z3="0.441764"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.068928"
                        y3="2.639994"
                        z3="1.198126"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.66058"
                        y3="2.011747"
                        z3="2.724059"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.577772"
                        y3="1.7243"
                        z3="1.244022"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.850327"
                        y3="-0.386217"
                        z3="1.80923"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.378534"
                        y3="0.765235"
                        z3="3.034059"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.810695"
                        y3="1.338468"
                        z3="1.480669"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.279465"
                        y3="-1.961619"
                        z3="-2.256691"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.058887"
                        y3="-3.203832"
                        z3="-1.023011"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.081637"
                        y3="0.384675"
                        z3="-0.733292"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.837493"
                        y3="-2.659206"
                        z3="0.481391"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.847659"
                        y3="-1.090376"
                        z3="2.094994"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.984575"
                        y3="1.220387"
                        z3="2.29695"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.866219"
                        y3="2.359521"
                        z3="-1.541413"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.033064"
                        y3="3.68295"
                        z3="1.316657"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.811267"
                        y3="3.76353"
                        z3="-3.259535"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.082831"
                        y3="5.105187"
                        z3="-0.410997"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.169962"
                        y3="5.142236"
                        z3="-2.712648"/>
               </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 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" 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 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" 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 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" 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">
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            <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">2323.95877804</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3441.80501080</scalar>
                  <scalar dataType="xsd:double"
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                          units="nonsi:hartree">-6136.59537706</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2694.79036626</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.69568655</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.84945379</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00449008</scalar>
                  <list id="dftcomponents">
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                     <scalar dataType="xsd:double" dictRef="cc:betae">94.000191642685</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">188.000383285370</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.233357534554</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.1537 17.2312 17.3872 17.6506 17.7348 17.8316 17.8784 17.9130 18.1348 18.3431 18.4474 18.6210 18.7691 18.8661 19.0947 19.2209 19.4743 19.6331 19.7763 19.8184 19.9788 20.0360 20.0993 20.3047 20.4162 20.6332 20.7330 20.8058 20.9992 21.1197 21.2055 21.2566 21.3637 21.5073 21.6074 21.6708 21.7428 21.9360 22.0889 22.1978 22.2703 22.5311 22.5867 22.8427 22.9046 23.0072 23.2350 23.2695 23.3732 23.7140 23.8447 23.9962 24.1620 24.3077 24.4496 24.6098 24.7094 24.9091 25.0088 25.2376 25.3179 25.5741 25.6388 25.7768 25.8017 26.0272 26.0671 26.2825 26.5179 26.5349 26.7373 26.9567 27.0743 27.3387 27.4468 27.5563 27.6830 27.8390 27.8966 28.0741 28.2052 28.4224 28.4866 28.5854 28.6854 28.8207 28.8939 29.1312 29.1763 29.2558 29.3615 29.4974 29.5771 29.7502 29.8523 29.8644 29.9814 30.1212 30.2329 30.4626 30.5206 30.7013 30.8088 30.8508 31.0272 31.1398 31.1783 31.4118 31.5568 31.6281 31.7418 31.8410 31.9458 32.1307 32.4978 32.5203 32.5607 32.6536 32.8908 32.9169 33.0919 33.2125 33.2953 33.3603 33.5557 33.6138 33.8134 33.9775 34.0642 34.3092 34.4164 34.4559 34.7342 34.7729 34.9414 35.0506 35.2360 35.4067 35.5875 35.7066 35.8230 35.8709 35.9864 36.0766 36.2285 36.3071 36.4254 36.5125 36.6972 36.7764 37.0192 37.1747 37.3133 37.4277 37.6246 37.7293 37.8016 37.8712 38.0961 38.2679 38.2903 38.3641 38.5377 38.5599 38.6859 38.7670 38.8988 39.0952 39.2361 39.2931 39.3428 39.6057 39.7541 39.9547 40.0564 40.1529 40.2578 40.5282 40.6237 40.7055 40.7942 40.9030 41.0132 41.3851 41.5523 41.6899 41.7415 41.8239 41.9623 42.0161 42.2465 42.3097 42.3816 42.5507 42.7467 42.8063 42.8708 42.9712 43.1325 43.2010 43.4527 43.5123 43.6775 43.7607 43.8523 43.9560 44.1307 44.3097 44.3579 44.4510 44.5479 44.6651 44.8073 44.8110 45.1279 45.2392 45.3219 45.5064 45.6108 45.7495 45.9143 45.9736 46.1391 46.1913 46.3855 46.5430 46.5847 46.9014 46.9458 47.0219 47.1849 47.3361 47.3981 47.6219 47.8934 47.9289 48.1454 48.1955 48.4422 48.6486 48.6624 48.7957 48.8595 49.1115 49.4160 49.5672 49.7562 50.1543 50.2412 50.4112 50.5523 50.8071 50.9896 51.2035 51.2724 51.7393 51.8366 51.8716 52.1709 52.3975 52.6931 52.8499 53.0609 53.3179 53.6390 53.7797 53.8922 54.2661 54.4013 55.2023 55.2547 55.5107 55.6788 55.7752 56.0705 56.3273 56.4674 56.6139 56.7884 56.9604 57.1119 57.1874 57.8170 57.9217 57.9552 57.9688 58.2679 58.6080 58.7950 58.9412 59.4986 59.6912 59.8690 60.0784 60.2204 60.4281 60.7374 61.0653 61.2614 61.4688 61.9498 62.2855 62.5171 62.6649 62.8257 63.3653 63.4153 63.4713 63.9930 64.2643 64.3278 64.6434 64.7332 64.8735 65.1626 65.4430 65.6109 65.6581 65.9484 66.1185 66.5658 66.8512 66.9311 67.1035 67.4166 67.7639 67.8690 67.9924 68.1633 68.4353 68.6388 68.8198 68.9724 69.4255 69.7865 70.0805 70.3909 70.5257 71.0833 71.1662 71.6435 71.7645 71.8798 72.0418 72.2677 72.3926 72.5938 72.9590 73.4639 73.5182 73.5733 73.7677 73.8340 74.0931 74.2940 74.6491 74.9054 75.0856 75.1449 75.2869 75.4739 75.8162 76.0130 76.0467 76.1216 76.3956 76.5227 76.6399 76.7446 76.8987 77.2189 77.4854 77.5449 77.6876 77.7117 78.0339 78.1209 78.4623 78.5709 78.6616 79.0012 79.0470 79.1079 79.2487 79.3476 79.4646 79.5129 79.6280 79.6655 79.9093 80.0174 80.0797 80.1946 80.2464 80.5239 80.6608 80.8876 80.9094 81.0731 81.1477 81.4098 81.5216 81.6164 81.7005 81.8961 81.9890 82.1064 82.1820 82.3684 82.4973 82.5792 82.7299 82.8833 82.9401 83.1224 83.3806 83.4331 83.5221 83.6158 83.6626 83.7967 83.9985 84.1849 84.4898 84.5450 84.6464 84.6760 84.8215 84.9789 85.0823 85.1723 85.2027 85.2909 85.3349 85.6045 85.6429 85.7169 85.8052 86.0768 86.1784 86.3284 86.4222 86.5361 86.5780 86.6310 86.6889 86.8135 86.8748 87.1168 87.2883 87.3986 87.5044 87.7306 87.8390 87.9133 87.9316 88.1167 88.2003 88.5613 88.6680 88.8051 88.9413 88.9605 89.0187 89.1648 89.3673 89.4222 89.4317 89.4932 89.6909 89.8375 89.9420 90.0129 90.3050 90.3822 90.5582 90.7008 90.7597 91.2035 91.4423 91.4852 91.5437 91.8593 91.8729 92.0382 92.0853 92.2115 92.3084 92.5526 92.6403 92.7288 92.8167 92.8416 93.0133 93.0780 93.1826 93.3037 93.3288 93.5452 93.6742 93.7343 93.8243 94.0342 94.1446 94.2402 94.5367 94.6454 94.7688 94.8612 95.0269 95.1078 95.1703 95.3753 95.4387 95.5010 95.7284 95.7998 95.9455 96.0618 96.0861 96.2264 96.5257 96.6368 96.7648 96.8891 96.9952 97.0609 97.0814 97.2079 97.4303 97.5302 97.6837 97.7014 97.7584 97.9460 98.1340 98.3220 98.5259 98.6212 98.6552 98.7998 98.8808 99.0049 99.0557 99.2308 99.5221 99.6369 99.7023 99.8247 99.9869 100.1373 100.3685 100.4894 100.5797 100.7996 100.9368 101.0440 101.1936 101.5502 101.7105 101.8236 102.0518 102.0857 102.1887 102.3152 102.4982 102.5191 102.6754 103.1155 103.1749 103.4055 103.5711 103.9226 104.0876 104.1464 104.4835 104.5986 104.7496 104.7767 104.9874 105.0006 105.3450 105.3859 105.4956 105.5358 105.6713 105.8198 105.8714 105.9508 106.1679 106.2485 106.5314 106.6520 106.7178 106.8508 106.9797 107.1218 107.2644 107.4099 107.5031 107.6833 107.7753 107.9552 108.1661 108.3200 108.5060 108.5337 108.7259 108.7893 108.9834 109.0952 109.3930 109.4373 109.5833 109.8191 109.9351 110.0519 110.1244 110.3116 110.6555 110.7210 110.7821 111.0230 111.1655 111.2489 111.4414 111.4839 111.7437 111.7807 111.9990 112.1292 112.2029 112.4173 112.5301 112.6020 112.9008 113.0964 113.2879 113.4196 113.6206 113.7056 113.9155 114.0636 114.2662 114.3427 114.4788 114.7715 114.7931 114.8965 115.1306 115.2564 115.4497 115.5162 115.5986 115.6244 115.8486 115.8904 116.1520 116.3257 116.4587 116.6043 116.6784 116.7883 116.9366 117.0902 117.1228 117.2406 117.3186 117.5112 117.6830 117.7558 117.8311 118.0527 118.1926 118.3093 118.4325 118.4879 118.6276 118.7445 118.8361 118.9501 119.1438 119.2222 119.3953 119.5111 119.6525 119.7965 119.8700 120.0395 120.2192 120.3583 120.4547 120.5447 120.8301 120.9808 121.0963 121.3433 121.4139 121.8365 122.0527 122.0927 122.3447 122.6157 122.7014 122.8261 122.8742 123.2829 123.6982 123.9735 124.0172 124.2014 124.3584 125.1099 125.2104 125.3378 125.5498 125.6526 125.9730 126.2620 126.4857 126.7357 126.7809 127.2124 127.7077 127.9424 128.3460 128.5563 128.7248 128.9309 129.0584 129.2139 129.3188 129.4235 129.4708 129.6306 129.7836 130.2112 130.2585 130.4003 130.5103 130.5268 130.6983 130.8212 131.1778 131.2472 131.3510 131.5559 131.6980 131.8167 132.0307 132.3015 132.6304 132.8333 132.9533 133.0124 133.2884 133.6776 133.7848 134.1552 134.2916 134.6753 134.8078 135.0968 135.2187 135.3492 135.5307 135.6767 135.9389 136.3668 136.6529 136.8216 137.1691 137.4547 137.9478 138.0532 138.3153 138.5750 138.6651 138.9201 139.4104 139.6427 139.8224 140.0567 140.4465 140.5933 140.7769 141.2677 141.3918 141.5101 142.0027 142.2351 142.4252 143.1760 143.4084 143.6545 143.9088 144.2268 144.3336 144.4896 144.6013 144.7185 144.9201 145.1616 145.3834 145.4779 145.6317 145.9782 146.0302 146.2414 146.2972 146.5856 146.7092 146.8495 147.3078 147.6150 147.7626 148.0262 148.1060 148.2321 148.3050 148.3938 148.6477 148.8879 149.1962 149.5873 149.6591 149.9313 150.0642 150.1459 150.3052 150.3788 151.0121 151.2718 151.4135 151.4807 151.6946 151.9899 152.0636 152.1578 152.7426 153.0398 153.1632 153.4117 154.0593 154.1363 154.5211 154.6269 154.7687 155.3117 155.6024 155.9288 156.2589 156.5155 156.5923 157.1098 157.3201 157.4261 157.6410 157.9626 158.2848 158.8906 159.0368 159.2271 159.5693 159.6678 159.8502 160.4209 160.5423 160.8216 161.5542 161.9392 162.1897 162.8862 163.3183 164.3594 165.5461 166.7714 167.5033 168.9346 169.7234 171.5666 172.5942 173.2809 173.4410 174.8375 177.0034 177.9576 179.5229 180.2044 181.1705 182.3099 185.9644 186.8266 187.3237 187.6386 189.5825 189.9941 192.3932 192.4649 194.0164 195.5872 196.6740 199.4673 202.8800 205.0671 207.1720 207.6406 618.8621 619.6391 622.0702 626.0167 631.3259 632.2011 632.5593 634.2431 634.5207 635.3234 636.3924 636.8981 637.0839 639.2672 640.5203 642.5353 642.9730 645.2724 648.0214 650.7656 651.9430 657.3710 658.2966 1201.9462 1209.9657 1216.5222</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">-0.278901 -0.379569 -0.302053 0.147104 -0.034601 -0.067909 -0.279762 -0.254058 -0.236328 0.298517 0.031975 -0.215030 -0.229630 0.071013 0.079048 -0.283921 -0.193053 0.308791 -0.070645 -0.245778 0.274048 -0.188668 -0.232035 -0.106514 -0.082454 -0.150919 0.101829 0.081220 0.091274 0.078312 0.094796 0.101309 0.083724 0.082723 0.093210 0.077336 0.086964 0.078578 0.084925 0.093706 0.051384 0.103298 0.101499 0.137174 0.106153 0.123898 0.123818 0.131631 0.136225 0.126663 0.124357 0.125325</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">8.2789 8.3796 8.3021 5.8529 6.0346 6.0679 6.2798 6.2541 6.2363 5.7015 5.9680 6.2150 6.2296 5.9290 5.9210 6.2839 6.1931 5.6912 6.0706 6.2458 5.7260 6.1887 6.2320 6.1065 6.0825 6.1509 0.8982 0.9188 0.9087 0.9217 0.9052 0.8987 0.9163 0.9173 0.9068 0.9227 0.9130 0.9214 0.9151 0.9063 0.9486 0.8967 0.8985 0.8628 0.8938 0.8761 0.8762 0.8684 0.8638 0.8733 0.8756 0.8747</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">-0.2789 -0.3796 -0.3021 0.1471 -0.0346 -0.0679 -0.2798 -0.2541 -0.2363 0.2985 0.0320 -0.2150 -0.2296 0.0710 0.0790 -0.2839 -0.1931 0.3088 -0.0706 -0.2458 0.2740 -0.1887 -0.2320 -0.1065 -0.0825 -0.1509 0.1018 0.0812 0.0913 0.0783 0.0948 0.1013 0.0837 0.0827 0.0932 0.0773 0.0870 0.0786 0.0849 0.0937 0.0514 0.1033 0.1015 0.1372 0.1062 0.1239 0.1238 0.1316 0.1362 0.1267 0.1244 0.1253</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1083 2.1147 2.0963 3.7671 3.8451 3.7935 3.9144 3.8912 3.8971 4.2335 3.6983 3.9454 3.9600 3.8674 3.6891 3.9322 4.0469 3.7003 3.9319 4.0827 3.8044 3.9586 4.0037 3.9389 3.9305 3.9810 1.0242 1.0336 1.0065 1.0052 0.9998 1.0221 1.0028 1.0016 1.0109 0.9996 0.9983 1.0110 1.0206 1.0045 1.0120 0.9865 1.0153 1.0175 1.0116 0.9991 1.0146 1.0048 1.0062 0.9995 1.0003 1.0006</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1083 2.1147 2.0963 3.7671 3.8451 3.7935 3.9144 3.8912 3.8971 4.2335 3.6983 3.9454 3.9600 3.8674 3.6891 3.9322 4.0469 3.7003 3.9319 4.0827 3.8044 3.9586 4.0037 3.9389 3.9305 3.9810 1.0242 1.0336 1.0065 1.0052 0.9998 1.0221 1.0028 1.0016 1.0109 0.9996 0.9983 1.0110 1.0206 1.0045 1.0120 0.9865 1.0153 1.0175 1.0116 0.9991 1.0146 1.0048 1.0062 0.9995 1.0003 1.0006</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">1.1306 0.9000 1.9545 0.9544 0.9772 0.9656 0.8930 0.9195 0.9475 0.8677 0.9720 1.0096 1.0131 1.0153 0.9915 0.9972 0.9979 0.9866 0.9926 0.9902 1.8541 0.9946 0.9606 0.9495 0.9846 0.9856 0.9998 1.0092 0.9936 0.9818 0.9272 0.9686 1.0187 1.3568 1.4230 1.3377 0.9658 1.4435 0.9696 1.4191 1.4529 0.9775 0.9729 1.3684 1.4028 1.4341 0.9670 1.4374 0.9623 1.4355 0.9717 1.4338 0.9744 0.9775</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">-0.027136991</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.873369754599</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-22.13678 21.99404 -0.14274 -4.15292 4.61152 0.45859 0.93834 -1.55790 -0.61955</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.78392</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.99257</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
