<?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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.744291"
                        y3="-2.055657"
                        z3="-0.057106"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.15857"
                        y3="-1.244471"
                        z3="-2.060135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.586335"
                        y3="-2.353931"
                        z3="-0.350719"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.085456"
                        y3="1.360983"
                        z3="-0.258169"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.168224"
                        y3="1.435601"
                        z3="-1.284692"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.078067"
                        y3="0.214277"
                        z3="-0.405085"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.213522"
                        y3="2.170798"
                        z3="1.009396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.346539"
                        y3="1.19826"
                        z3="-0.709323"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.315585"
                        y3="2.370903"
                        z3="-1.155944"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.618336"
                        y3="-1.073732"
                        z3="-0.961445"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.553642"
                        y3="2.132458"
                        z3="-1.590917"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.644516"
                        y3="3.148966"
                        z3="-1.439209"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.956755"
                        y3="0.856138"
                        z3="-2.263997"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.965202"
                        y3="-3.23206"
                        z3="-0.289546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.466978"
                        y3="-2.922879"
                        z3="-0.034566"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.044555"
                        y3="-2.550975"
                        z3="1.220829"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.455228"
                        y3="-2.774101"
                        z3="-0.945734"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.328295"
                        y3="-2.209157"
                        z3="0.967225"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.398067"
                        y3="-1.61484"
                        z3="1.812832"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.416851"
                        y3="-0.109803"
                        z3="1.676913"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.696402"
                        y3="0.687159"
                        z3="2.559653"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.099346"
                        y3="0.500601"
                        z3="0.630384"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.659774"
                        y3="2.064695"
                        z3="2.404433"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.06354"
                        y3="1.87762"
                        z3="0.470971"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.342153"
                        y3="2.664317"
                        z3="1.356477"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.828148"
                        y3="1.259911"
                        z3="-2.302663"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.799826"
                        y3="0.131573"
                        z3="0.400125"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.624579"
                        y3="1.716504"
                        z3="1.807968"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.833227"
                        y3="3.183565"
                        z3="0.858625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.244068"
                        y3="2.250225"
                        z3="1.356082"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.943483"
                        y3="0.686418"
                        z3="0.048579"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.436319"
                        y3="0.644438"
                        z3="-1.640832"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.796071"
                        y3="2.181065"
                        z3="-0.86342"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.110964"
                        y3="3.333588"
                        z3="-0.695801"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.048218"
                        y3="3.441868"
                        z3="-2.411717"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.297392"
                        y3="4.050461"
                        z3="-0.935501"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.481606"
                        y3="2.743511"
                        z3="-0.865088"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.136912"
                        y3="0.147657"
                        z3="-2.3597"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.342012"
                        y3="1.056608"
                        z3="-3.266997"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.765376"
                        y3="0.365869"
                        z3="-1.715727"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.348292"
                        y3="-3.966233"
                        z3="0.418741"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.118402"
                        y3="-3.618959"
                        z3="-1.298215"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.551559"
                        y3="-2.51946"
                        z3="2.179397"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.484948"
                        y3="-2.907699"
                        z3="-2.014468"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.21441"
                        y3="-1.894936"
                        z3="2.851313"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.370843"
                        y3="-2.03359"
                        z3="1.543246"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.155714"
                        y3="0.225979"
                        z3="3.378117"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.659984"
                        y3="-0.106461"
                        z3="-0.069929"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.096721"
                        y3="2.670187"
                        z3="3.10286"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.599777"
                        y3="2.33727"
                        z3="-0.348939"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.314916"
                        y3="3.738848"
                        z3="1.232589"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.7443,-2.0557,-.0571;1.1586,-1.2445,-2.0601;-2.5863,-2.3539,-.3507;1.0855,1.361,-.2582;2.1682,1.4356,-1.2847;2.0781,.2143,-.4051;1.2135,2.1708,1.0094;-.3465,1.1983,-.7093;3.3156,2.3709,-1.1559;1.6183,-1.0737,-.9614;4.5536,2.1325,-1.5909;5.6445,3.149,-1.4392;4.9568,.8561,-2.264;.9652,-3.2321,-.2895;-.467,-2.9229,-.0346;-1.0446,-2.551,1.2208;-1.4552,-2.7741,-.9457;-2.3283,-2.2092,.9672;-3.3981,-1.6148,1.8128;-3.4169,-.1098,1.6769;-2.6964,.6872,2.5597;-4.0993,.5006,.6304;-2.6598,2.0647,2.4044;-4.0635,1.8776,.471;-3.3422,2.6643,1.3565;1.8281,1.2599,-2.3027;2.7998,.1316,.4001;.6246,1.7165,1.808;.8332,3.1836,.8586;2.2441,2.2502,1.3561;-.9435,.6864,.0486;-.4363,.6444,-1.6408;-.7961,2.1811,-.8634;3.111,3.3336,-.6958;6.0482,3.4419,-2.4117;5.2974,4.0505,-.9355;6.4816,2.7435,-.8651;4.1369,.1477,-2.3597;5.342,1.0566,-3.267;5.7654,.3659,-1.7157;1.3483,-3.9662,.4187;1.1184,-3.619,-1.2982;-.5516,-2.5195,2.1794;-1.4849,-2.9077,-2.0145;-3.2144,-1.8949,2.8513;-4.3708,-2.0336,1.5432;-2.1557,.226,3.3781;-4.66,-.1065,-.0699;-2.0967,2.6702,3.1029;-4.5998,2.3373,-.3489;-3.3149,3.7388,1.2326;</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">1511</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2207.3066441202 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">7.158e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.511 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.422 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.938 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.7442906"
                                 y3="-2.05565678"
                                 z3="-0.05710628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.1585701"
                                 y3="-1.24447143"
                                 z3="-2.06013532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.58633548"
                                 y3="-2.35393082"
                                 z3="-0.35071916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.08545558"
                                 y3="1.36098273"
                                 z3="-0.25816892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.16822378"
                                 y3="1.43560116"
                                 z3="-1.28469236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.0780667"
                                 y3="0.21427714"
                                 z3="-0.40508503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.21352221"
                                 y3="2.17079831"
                                 z3="1.00939623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.34653947"
                                 y3="1.19825971"
                                 z3="-0.70932339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.31558479"
                                 y3="2.37090282"
                                 z3="-1.15594442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6183362"
                                 y3="-1.0737315"
                                 z3="-0.96144506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.55364233"
                                 y3="2.13245779"
                                 z3="-1.59091739">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.644516"
                                 y3="3.14896551"
                                 z3="-1.43920895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.9567553"
                                 y3="0.85613792"
                                 z3="-2.26399725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.96520165"
                                 y3="-3.23205982"
                                 z3="-0.2895462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.46697792"
                                 y3="-2.92287872"
                                 z3="-0.03456595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.04455528"
                                 y3="-2.55097493"
                                 z3="1.22082876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.45522811"
                                 y3="-2.77410103"
                                 z3="-0.94573404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.32829528"
                                 y3="-2.2091573"
                                 z3="0.96722493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.39806685"
                                 y3="-1.61484036"
                                 z3="1.81283198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.41685073"
                                 y3="-0.10980319"
                                 z3="1.67691293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.69640187"
                                 y3="0.68715936"
                                 z3="2.55965255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.09934588"
                                 y3="0.50060149"
                                 z3="0.63038411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.65977388"
                                 y3="2.0646949"
                                 z3="2.40443328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.06353974"
                                 y3="1.87762016"
                                 z3="0.47097106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.34215314"
                                 y3="2.66431678"
                                 z3="1.35647694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.82814753"
                                 y3="1.25991097"
                                 z3="-2.30266261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.79982587"
                                 y3="0.131573"
                                 z3="0.4001253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.62457896"
                                 y3="1.71650412"
                                 z3="1.80796798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.83322734"
                                 y3="3.18356488"
                                 z3="0.85862531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.24406756"
                                 y3="2.25022511"
                                 z3="1.35608207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.94348259"
                                 y3="0.68641772"
                                 z3="0.04857892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.43631945"
                                 y3="0.64443842"
                                 z3="-1.64083174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.7960706"
                                 y3="2.18106543"
                                 z3="-0.86341969">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.11096432"
                                 y3="3.33358791"
                                 z3="-0.695801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.04821767"
                                 y3="3.44186792"
                                 z3="-2.41171683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.29739201"
                                 y3="4.05046088"
                                 z3="-0.93550098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.48160633"
                                 y3="2.74351123"
                                 z3="-0.86508826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.13691171"
                                 y3="0.14765695"
                                 z3="-2.35969979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.34201165"
                                 y3="1.05660825"
                                 z3="-3.26699661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.7653757"
                                 y3="0.36586943"
                                 z3="-1.71572712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.34829167"
                                 y3="-3.96623274"
                                 z3="0.41874132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.11840222"
                                 y3="-3.61895902"
                                 z3="-1.29821483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.55155891"
                                 y3="-2.51946013"
                                 z3="2.17939728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.48494834"
                                 y3="-2.90769941"
                                 z3="-2.0144678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.21440981"
                                 y3="-1.89493601"
                                 z3="2.85131253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.37084283"
                                 y3="-2.03359011"
                                 z3="1.54324562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.15571369"
                                 y3="0.22597899"
                                 z3="3.37811661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.6599836"
                                 y3="-0.10646062"
                                 z3="-0.06992912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.09672092"
                                 y3="2.67018652"
                                 z3="3.10286014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.59977666"
                                 y3="2.33726977"
                                 z3="-0.3489392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.31491565"
                                 y3="3.73884816"
                                 z3="1.23258919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.7443,-2.0557,-.0571;1.1586,-1.2445,-2.0601;-2.5863,-2.3539,-.3507;1.0855,1.361,-.2582;2.1682,1.4356,-1.2847;2.0781,.2143,-.4051;1.2135,2.1708,1.0094;-.3465,1.1983,-.7093;3.3156,2.3709,-1.1559;1.6183,-1.0737,-.9614;4.5536,2.1325,-1.5909;5.6445,3.149,-1.4392;4.9568,.8561,-2.264;.9652,-3.2321,-.2895;-.467,-2.9229,-.0346;-1.0446,-2.551,1.2208;-1.4552,-2.7741,-.9457;-2.3283,-2.2092,.9672;-3.3981,-1.6148,1.8128;-3.4169,-.1098,1.6769;-2.6964,.6872,2.5597;-4.0993,.5006,.6304;-2.6598,2.0647,2.4044;-4.0635,1.8776,.471;-3.3422,2.6643,1.3565;1.8281,1.2599,-2.3027;2.7998,.1316,.4001;.6246,1.7165,1.808;.8332,3.1836,.8586;2.2441,2.2502,1.3561;-.9435,.6864,.0486;-.4363,.6444,-1.6408;-.7961,2.1811,-.8634;3.111,3.3336,-.6958;6.0482,3.4419,-2.4117;5.2974,4.0505,-.9355;6.4816,2.7435,-.8651;4.1369,.1477,-2.3597;5.342,1.0566,-3.267;5.7654,.3659,-1.7157;1.3483,-3.9662,.4187;1.1184,-3.619,-1.2982;-.5516,-2.5195,2.1794;-1.4849,-2.9077,-2.0145;-3.2144,-1.8949,2.8513;-4.3708,-2.0336,1.5432;-2.1557,.226,3.3781;-4.66,-.1065,-.0699;-2.0967,2.6702,3.1029;-4.5998,2.3373,-.3489;-3.3149,3.7388,1.2326;</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="1.744291"
                        y3="-2.055657"
                        z3="-0.057106"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.15857"
                        y3="-1.244471"
                        z3="-2.060135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.586335"
                        y3="-2.353931"
                        z3="-0.350719"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.085456"
                        y3="1.360983"
                        z3="-0.258169"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.168224"
                        y3="1.435601"
                        z3="-1.284692"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.078067"
                        y3="0.214277"
                        z3="-0.405085"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.213522"
                        y3="2.170798"
                        z3="1.009396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.346539"
                        y3="1.19826"
                        z3="-0.709323"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.315585"
                        y3="2.370903"
                        z3="-1.155944"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.618336"
                        y3="-1.073732"
                        z3="-0.961445"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.553642"
                        y3="2.132458"
                        z3="-1.590917"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.644516"
                        y3="3.148966"
                        z3="-1.439209"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.956755"
                        y3="0.856138"
                        z3="-2.263997"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.965202"
                        y3="-3.23206"
                        z3="-0.289546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.466978"
                        y3="-2.922879"
                        z3="-0.034566"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.044555"
                        y3="-2.550975"
                        z3="1.220829"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.455228"
                        y3="-2.774101"
                        z3="-0.945734"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.328295"
                        y3="-2.209157"
                        z3="0.967225"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.398067"
                        y3="-1.61484"
                        z3="1.812832"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.416851"
                        y3="-0.109803"
                        z3="1.676913"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.696402"
                        y3="0.687159"
                        z3="2.559653"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.099346"
                        y3="0.500601"
                        z3="0.630384"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.659774"
                        y3="2.064695"
                        z3="2.404433"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.06354"
                        y3="1.87762"
                        z3="0.470971"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.342153"
                        y3="2.664317"
                        z3="1.356477"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.828148"
                        y3="1.259911"
                        z3="-2.302663"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.799826"
                        y3="0.131573"
                        z3="0.400125"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.624579"
                        y3="1.716504"
                        z3="1.807968"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.833227"
                        y3="3.183565"
                        z3="0.858625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.244068"
                        y3="2.250225"
                        z3="1.356082"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.943483"
                        y3="0.686418"
                        z3="0.048579"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.436319"
                        y3="0.644438"
                        z3="-1.640832"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.796071"
                        y3="2.181065"
                        z3="-0.86342"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.110964"
                        y3="3.333588"
                        z3="-0.695801"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.048218"
                        y3="3.441868"
                        z3="-2.411717"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.297392"
                        y3="4.050461"
                        z3="-0.935501"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.481606"
                        y3="2.743511"
                        z3="-0.865088"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.136912"
                        y3="0.147657"
                        z3="-2.3597"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.342012"
                        y3="1.056608"
                        z3="-3.266997"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.765376"
                        y3="0.365869"
                        z3="-1.715727"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.348292"
                        y3="-3.966233"
                        z3="0.418741"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.118402"
                        y3="-3.618959"
                        z3="-1.298215"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.551559"
                        y3="-2.51946"
                        z3="2.179397"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.484948"
                        y3="-2.907699"
                        z3="-2.014468"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.21441"
                        y3="-1.894936"
                        z3="2.851313"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.370843"
                        y3="-2.03359"
                        z3="1.543246"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.155714"
                        y3="0.225979"
                        z3="3.378117"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.659984"
                        y3="-0.106461"
                        z3="-0.069929"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.096721"
                        y3="2.670187"
                        z3="3.10286"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.599777"
                        y3="2.33727"
                        z3="-0.348939"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.314916"
                        y3="3.738848"
                        z3="1.232589"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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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">2207.30664412</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3287.03605368</scalar>
                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2566.12344911</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64470654</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91529698</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447860</scalar>
                  <list id="dftcomponents">
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                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000054018028</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000108036057</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.467791121103</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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18.0740 18.1606 18.3135 18.4646 18.4879 18.6039 18.8695 18.9534 19.3265 19.5034 19.5434 19.7407 19.9175 20.0594 20.0977 20.2172 20.3747 20.4694 20.5992 20.7183 20.7326 21.0145 21.3117 21.4026 21.4558 21.6516 21.7258 21.9281 21.9495 22.1583 22.2176 22.3028 22.3844 22.6381 22.8978 23.0546 23.0903 23.2791 23.4126 23.5819 23.7945 23.8928 24.0127 24.2722 24.3401 24.5505 24.7178 24.9449 25.1456 25.2341 25.3830 25.5757 25.7787 26.0342 26.1566 26.2672 26.4053 26.5512 26.6368 26.8274 26.9934 27.1120 27.2373 27.3379 27.5886 27.7404 27.8997 28.0087 28.2601 28.4129 28.4422 28.5404 28.6208 28.8862 28.9181 28.9915 29.1361 29.1733 29.2124 29.3452 29.3521 29.5625 29.6381 29.8957 30.1382 30.1964 30.2533 30.4940 30.5926 30.6785 30.8246 30.9115 31.1618 31.2734 31.3378 31.4129 31.5069 31.6092 31.7663 31.8754 32.1492 32.2310 32.2665 32.4511 32.5114 32.7166 32.7270 33.0558 33.0790 33.1062 33.1723 33.2899 33.5222 33.6034 33.7518 33.7877 34.0046 34.0907 34.1655 34.5084 34.6727 34.7088 34.8760 35.1508 35.2816 35.3782 35.5344 35.6620 35.8930 35.9468 36.0316 36.1688 36.2912 36.4228 36.6050 36.7452 36.9066 37.0498 37.2838 37.4222 37.5057 37.7020 37.8566 38.0354 38.1421 38.3029 38.4209 38.4713 38.5680 38.6806 38.8278 38.9188 39.0348 39.0715 39.2653 39.3721 39.5857 39.6998 39.7708 39.8486 40.0115 40.0801 40.1956 40.4153 40.4194 40.5491 40.7259 40.9461 41.0688 41.1051 41.2871 41.4784 41.5937 41.8141 41.9286 42.0370 42.3330 42.4422 42.5116 42.5397 42.6064 42.6965 42.9081 43.0058 43.0705 43.3614 43.3868 43.6438 43.8050 43.9003 43.9685 44.0571 44.1588 44.3441 44.4945 44.6199 44.6959 44.9238 45.0004 45.1197 45.1842 45.3646 45.4580 45.6727 45.8399 45.8935 46.0044 46.1014 46.3338 46.4508 46.6386 46.7809 46.9381 46.9682 47.0631 47.3753 47.5006 47.6104 47.7145 47.8192 48.0223 48.1994 48.3133 48.4269 48.6716 48.8452 48.9756 49.3033 49.3413 49.6171 49.7643 49.8386 50.1742 50.4461 50.5378 50.6471 50.8209 51.0039 51.2271 51.3820 51.4969 51.7857 52.1604 52.4315 52.5379 52.7632 53.1336 53.4043 53.5639 53.7310 54.2373 54.4895 54.9439 55.0837 55.1854 55.3806 55.5884 55.6421 56.0995 56.3889 56.4967 56.7063 56.7915 57.0204 57.2582 57.6616 57.9091 57.9638 57.9785 58.3272 58.5794 58.6679 58.8923 59.1018 59.3514 59.5607 59.8363 59.9137 60.2186 60.5104 60.9791 61.1205 61.4946 61.6911 61.7801 62.0269 62.3987 62.5212 62.5992 62.7678 63.1880 63.4045 63.7337 64.1331 64.3602 64.7529 64.8821 65.1044 65.3489 65.5542 65.9376 66.1952 66.5578 66.6639 66.9979 67.1905 67.5008 67.7435 68.0091 68.2333 68.5767 68.7889 68.9158 69.3754 69.7820 69.8788 70.1884 70.4131 70.5642 70.6559 70.8782 70.9646 71.1951 71.4761 71.6606 71.9004 72.2885 72.3709 72.4939 72.9465 73.2464 73.4224 73.5307 73.7431 74.1350 74.3208 74.4916 74.6451 74.8297 74.9237 75.0282 75.2973 75.5572 75.5901 75.9474 76.1060 76.1652 76.2930 76.5260 76.6942 76.9843 77.0665 77.1909 77.4945 77.5932 77.7187 77.8658 77.9924 78.1895 78.3911 78.5814 78.7115 78.7912 79.0055 79.0776 79.1616 79.3568 79.4296 79.5175 79.5683 79.8612 79.9112 80.1106 80.2593 80.3303 80.4123 80.6942 80.8506 81.0023 81.1183 81.3102 81.4487 81.4942 81.5789 81.8318 81.9146 82.0564 82.3480 82.4693 82.5165 82.7628 82.8797 82.9772 83.1539 83.2055 83.2720 83.4098 83.5901 83.6356 83.8396 83.9850 84.1533 84.3349 84.5022 84.6822 84.6946 84.7727 84.8619 84.8826 85.2121 85.2873 85.3300 85.4540 85.6243 85.9365 86.0199 86.1162 86.2256 86.2780 86.3405 86.3932 86.4747 86.7358 86.8833 86.9876 87.2673 87.2863 87.3012 87.5055 87.7401 87.7968 87.9107 87.9656 88.2258 88.3660 88.5450 88.6607 88.7776 88.8327 89.0866 89.1625 89.2081 89.4477 89.5225 89.6742 89.8548 89.8816 89.9336 90.0151 90.3643 90.4886 90.5532 90.6767 90.8622 91.0895 91.1997 91.3917 91.4116 91.6272 91.7180 91.8407 91.8865 92.0235 92.2492 92.2816 92.3861 92.5885 92.6921 92.7495 92.8215 92.9423 93.2339 93.3152 93.3664 93.4710 93.5934 93.6940 93.8196 93.9943 94.0510 94.0977 94.3060 94.4776 94.6041 94.7644 94.8223 94.9826 95.1058 95.1865 95.3241 95.3824 95.5372 95.6484 95.7909 95.8951 96.0638 96.2621 96.3271 96.5358 96.5382 96.7468 96.9306 97.0430 97.3311 97.3793 97.6353 97.7145 97.7784 97.8391 98.0685 98.1331 98.2450 98.3870 98.6480 98.7638 98.7885 98.9332 99.1021 99.1524 99.3075 99.3587 99.5190 99.6826 99.8051 99.9358 100.0914 100.1628 100.2487 100.4326 100.5956 100.6797 100.8209 100.8928 101.1818 101.3290 101.3944 101.6876 101.9311 102.0460 102.2432 102.4769 102.4928 102.6917 102.9364 103.0338 103.1620 103.4068 103.4530 103.4976 103.6319 103.8332 104.0763 104.3145 104.7189 104.8943 104.9343 104.9922 105.2856 105.5467 105.6352 105.7143 105.8495 105.9123 106.1846 106.2010 106.4072 106.6034 106.6664 106.8087 106.9324 107.0463 107.1918 107.2894 107.4405 107.6724 107.7617 107.9030 108.3551 108.5125 108.6076 108.6518 108.7836 108.9611 109.1049 109.2968 109.3985 109.4294 109.5879 109.7979 109.8815 109.9775 110.1168 110.2615 110.3476 110.4856 110.6013 110.9093 110.9941 111.1519 111.4537 111.5286 111.6951 111.9128 112.0111 112.1888 112.2979 112.4138 112.5096 112.7317 112.8804 112.9566 113.1061 113.1431 113.4924 113.5417 113.6981 113.9305 114.0789 114.2404 114.2879 114.5420 114.6146 114.8596 114.9227 115.0175 115.1817 115.3549 115.5360 115.6253 115.9952 116.0168 116.1369 116.2245 116.3637 116.4607 116.7380 116.8954 117.0192 117.2362 117.2502 117.3562 117.4568 117.6122 117.7898 118.0084 118.0190 118.2281 118.2831 118.4183 118.5370 118.6127 118.6560 118.7517 118.9529 119.1461 119.2073 119.3100 119.5136 119.8364 119.9722 120.2622 120.3742 120.4177 120.5403 120.6724 120.7715 120.8687 121.0022 121.1363 121.3224 121.6888 121.8126 122.2473 122.3747 122.7037 122.9050 123.2171 123.3584 123.6020 123.6547 124.0300 124.1536 124.3559 124.5091 124.7567 125.1418 125.3132 125.4395 125.4814 126.0791 126.1899 126.2944 126.6685 126.7696 126.8632 127.0962 127.4036 127.8726 128.2194 128.3719 128.6250 128.9042 129.0760 129.1383 129.1969 129.3833 129.7698 129.8830 130.1253 130.3391 130.4118 130.6257 130.7248 130.8344 131.1804 131.3505 131.3968 131.5310 131.9392 131.9650 132.1225 132.2456 132.3418 132.5316 132.8424 133.1428 133.3630 133.7097 134.0534 134.2567 134.5485 134.6209 134.8151 135.0568 135.2053 135.4574 135.7646 135.9205 136.1308 136.3573 136.6408 136.9789 137.1165 137.3138 137.7963 138.4825 138.5883 138.8525 139.0929 139.2159 139.4877 140.1288 140.3675 140.8958 141.0179 141.3431 141.4247 141.4896 141.6523 141.7788 141.8579 142.3334 142.6921 142.7590 142.8437 143.3080 143.5807 143.9307 144.0081 144.3116 144.5383 144.7528 144.7962 144.9654 145.0916 145.3280 145.4514 145.6735 145.8395 146.0296 146.4832 146.8176 146.8803 146.9327 147.5945 147.7442 147.8642 148.2204 148.4310 148.4970 148.7775 148.8277 149.0243 149.1654 149.4565 149.6125 149.7139 149.9501 150.1257 150.3677 150.6514 150.7492 150.9079 151.0976 151.6682 151.7638 151.9339 152.0827 152.2582 152.4614 152.6483 152.9609 153.0771 153.3550 153.6068 153.9932 154.3374 154.3633 154.7479 154.9128 155.3909 155.9121 156.3194 156.5641 156.6601 157.0816 157.5694 157.7674 157.9810 158.2783 158.6826 159.2009 159.2444 159.4779 159.6834 160.1001 160.2994 160.6011 161.1056 161.5827 161.6674 161.7445 162.0843 162.3884 162.6971 163.6638 164.9260 165.4257 166.3138 167.9899 168.5499 169.1384 169.9508 171.9306 172.0130 173.8391 176.1128 179.1172 179.2536 180.1634 182.1685 184.5149 185.6835 186.5586 187.3680 189.0553 189.3171 189.6611 190.3945 192.3378 193.9639 196.7324 199.8469 201.7081 204.7292 204.8730 206.6465 621.3745 621.9743 624.1209 626.8063 631.6954 633.0437 635.0418 635.1778 636.8208 637.2735 638.9796 639.2589 639.7548 641.4793 642.8689 643.4956 644.9664 648.8859 650.8708 651.6606 652.1284 659.5256 1202.4256 1207.3248 1210.6571</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">-0.266314 -0.381075 -0.251256 0.189551 -0.025380 -0.108361 -0.294048 -0.242219 -0.243458 0.321404 -0.005059 -0.212428 -0.224909 0.067236 -0.062498 -0.282006 0.003116 0.218158 -0.137796 0.074397 -0.150365 -0.141944 -0.143855 -0.122196 -0.131858 0.106297 0.081123 0.084947 0.089665 0.088869 0.052403 0.100447 0.087265 0.091970 0.086258 0.077716 0.083586 0.082977 0.089025 0.083219 0.103288 0.105240 0.121474 0.142041 0.098848 0.108556 0.102888 0.110659 0.125886 0.123913 0.124605</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">8.2663 8.3811 8.2513 5.8104 6.0254 6.1084 6.2940 6.2422 6.2435 5.6786 6.0051 6.2124 6.2249 5.9328 6.0625 6.2820 5.9969 5.7818 6.1378 5.9256 6.1504 6.1419 6.1439 6.1222 6.1319 0.8937 0.9189 0.9151 0.9103 0.9111 0.9476 0.8996 0.9127 0.9080 0.9137 0.9223 0.9164 0.9170 0.9110 0.9168 0.8967 0.8948 0.8785 0.8580 0.9012 0.8914 0.8971 0.8893 0.8741 0.8761 0.8754</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">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 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="51">-0.2663 -0.3811 -0.2513 0.1896 -0.0254 -0.1084 -0.2940 -0.2422 -0.2435 0.3214 -0.0051 -0.2124 -0.2249 0.0672 -0.0625 -0.2820 0.0031 0.2182 -0.1378 0.0744 -0.1504 -0.1419 -0.1439 -0.1222 -0.1319 0.1063 0.0811 0.0849 0.0897 0.0889 0.0524 0.1004 0.0873 0.0920 0.0863 0.0777 0.0836 0.0830 0.0890 0.0832 0.1033 0.1052 0.1215 0.1420 0.0988 0.1086 0.1029 0.1107 0.1259 0.1239 0.1246</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1091 2.1178 2.3002 3.6845 3.8397 3.8249 3.9106 3.9000 3.9023 4.2491 3.7307 3.9416 3.9406 3.8990 3.7082 4.0248 3.9693 3.6080 3.8756 3.6167 3.9385 3.9854 3.9329 3.9496 3.9241 1.0254 1.0330 1.0099 1.0008 1.0074 1.0037 1.0258 1.0056 1.0093 0.9983 1.0098 0.9992 1.0199 1.0015 1.0011 0.9913 1.0107 1.0207 1.0113 1.0127 1.0127 1.0126 1.0170 0.9999 1.0004 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1091 2.1178 2.3002 3.6845 3.8397 3.8249 3.9106 3.9000 3.9023 4.2491 3.7307 3.9416 3.9406 3.8990 3.7082 4.0248 3.9693 3.6080 3.8756 3.6167 3.9385 3.9854 3.9329 3.9496 3.9241 1.0254 1.0330 1.0099 1.0008 1.0074 1.0037 1.0258 1.0056 1.0093 0.9983 1.0098 0.9992 1.0199 1.0015 1.0011 0.9913 1.0107 1.0207 1.0113 1.0127 1.0127 1.0126 1.0170 0.9999 1.0004 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-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="53">1.1486 0.8948 1.9742 1.1364 1.0630 0.9561 0.8502 0.9135 0.9345 0.9387 0.9535 1.0004 1.0087 1.0162 0.9937 0.9985 0.9974 0.9944 0.9945 0.9917 1.8686 0.9964 0.9637 0.9602 0.9836 0.9978 0.9848 0.9999 0.9853 0.9865 0.9122 0.9876 1.0231 1.2208 1.6581 1.6455 0.9640 0.9740 0.8999 0.8576 1.0346 1.0260 1.3537 1.3876 1.4402 0.9927 1.4538 0.9791 1.4071 0.9870 1.4190 0.9795 0.9837</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028024300</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.757433862226</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">17.01302 -16.98889 0.02414 17.61994 -17.47251 0.14743 -0.98268 1.71831 0.73563</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.75065</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.90799</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
