<?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="1.173914"
                        y3="-0.412793"
                        z3="1.164252"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.025064"
                        y3="-1.625367"
                        z3="-0.512347"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.286518"
                        y3="-2.339476"
                        z3="-0.768823"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.645411"
                        y3="1.213959"
                        z3="-1.690543"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.891074"
                        y3="0.610332"
                        z3="-1.11319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.632931"
                        y3="0.6746"
                        z3="-0.272498"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.543073"
                        y3="2.714579"
                        z3="-1.830108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.938432"
                        y3="0.474798"
                        z3="-2.800694"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.065407"
                        y3="1.416964"
                        z3="-0.730972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.932125"
                        y3="-0.579915"
                        z3="0.078922"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.340004"
                        y3="1.181397"
                        z3="-1.051319"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.431009"
                        y3="2.095981"
                        z3="-0.577967"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.813786"
                        y3="0.029735"
                        z3="-1.885658"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.393726"
                        y3="-1.535277"
                        z3="1.590076"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.852984"
                        y3="-1.690017"
                        z3="0.792191"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.114176"
                        y3="-1.050556"
                        z3="1.019217"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.027557"
                        y3="-2.455152"
                        z3="-0.310662"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.945549"
                        y3="-1.483841"
                        z3="0.042898"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.371181"
                        y3="-1.20674"
                        z3="-0.288053"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.00627"
                        y3="-0.289417"
                        z3="0.720087"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.795021"
                        y3="-0.796299"
                        z3="1.745625"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.791123"
                        y3="1.0838"
                        z3="0.658189"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.361274"
                        y3="0.049075"
                        z3="2.688717"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.352476"
                        y3="1.932012"
                        z3="1.599833"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.141093"
                        y3="1.415976"
                        z3="2.618334"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.103703"
                        y3="-0.385817"
                        z3="-1.48508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.607974"
                        y3="1.431969"
                        z3="0.503507"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.986077"
                        y3="3.252743"
                        z3="-0.993351"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.497414"
                        y3="3.019429"
                        z3="-1.898116"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.047834"
                        y3="3.047883"
                        z3="-2.738559"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.86568"
                        y3="0.675789"
                        z3="-2.781886"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.075671"
                        y3="-0.601768"
                        z3="-2.7479"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.320826"
                        y3="0.814211"
                        z3="-3.764799"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.862859"
                        y3="2.291702"
                        z3="-0.11953"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.984928"
                        y3="2.517403"
                        z3="-1.420442"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.045666"
                        y3="2.923803"
                        z3="0.015892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.158724"
                        y3="1.55663"
                        z3="0.033324"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.534481"
                        y3="-0.576634"
                        z3="-1.331979"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.014738"
                        y3="-0.628026"
                        z3="-2.218349"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.333419"
                        y3="0.391027"
                        z3="-2.776485"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.153956"
                        y3="-1.324832"
                        z3="2.63167"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.992998"
                        y3="-2.446136"
                        z3="1.559149"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.364977"
                        y3="-0.364595"
                        z3="1.812034"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.36145"
                        y3="-3.098504"
                        z3="-0.861106"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.92697"
                        y3="-2.147951"
                        z3="-0.337335"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.437832"
                        y3="-0.766442"
                        z3="-1.288531"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.969024"
                        y3="-1.863923"
                        z3="1.807487"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.174988"
                        y3="1.491659"
                        z3="-0.134457"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.976299"
                        y3="-0.361635"
                        z3="3.478728"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.176711"
                        y3="2.997886"
                        z3="1.536424"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.583726"
                        y3="2.076749"
                        z3="3.351984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" 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 a36" order="S"/>
                  <bond atomRefs2="a12 a37" 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 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" 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:1.1739,-.4128,1.1643;2.0251,-1.6254,-.5123;-2.2865,-2.3395,-.7688;2.6454,1.214,-1.6905;3.8911,.6103,-1.1132;2.6329,.6746,-.2725;2.5431,2.7146,-1.8301;1.9384,.4748,-2.8007;5.0654,1.417,-.731;1.9321,-.5799,.0789;6.34,1.1814,-1.0513;7.431,2.096,-.578;6.8138,.0297,-1.8857;.3937,-1.5353,1.5901;-.853,-1.69,.7922;-2.1142,-1.0506,1.0192;-1.0276,-2.4552,-.3107;-2.9455,-1.4838,.0429;-4.3712,-1.2067,-.2881;-5.0063,-.2894,.7201;-5.795,-.7963,1.7456;-4.7911,1.0838,.6582;-6.3613,.0491,2.6887;-5.3525,1.932,1.5998;-6.1411,1.416,2.6183;4.1037,-.3858,-1.4851;2.608,1.432,.5035;2.9861,3.2527,-.9934;1.4974,3.0194,-1.8981;3.0478,3.0479,-2.7386;.8657,.6758,-2.7819;2.0757,-.6018,-2.7479;2.3208,.8142,-3.7648;4.8629,2.2917,-.1195;7.9849,2.5174,-1.4204;7.0457,2.9238,.0159;8.1587,1.5566,.0333;7.5345,-.5766,-1.332;6.0147,-.628,-2.2183;7.3334,.391,-2.7765;.154,-1.3248,2.6317;.993,-2.4461,1.5591;-2.365,-.3646,1.812;-.3614,-3.0985,-.8611;-4.927,-2.148,-.3373;-4.4378,-.7664,-1.2885;-5.969,-1.8639,1.8075;-4.175,1.4917,-.1345;-6.9763,-.3616,3.4787;-5.1767,2.9979,1.5364;-6.5837,2.0767,3.352;</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">2046.8722439737 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">7.707e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.278 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">0.239 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.523 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="1.17391437"
                                 y3="-0.41279308"
                                 z3="1.16425223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.0250641"
                                 y3="-1.62536719"
                                 z3="-0.51234749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.28651759"
                                 y3="-2.33947628"
                                 z3="-0.76882298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.64541054"
                                 y3="1.21395942"
                                 z3="-1.6905429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.89107399"
                                 y3="0.61033161"
                                 z3="-1.11318973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.63293057"
                                 y3="0.67460046"
                                 z3="-0.2724978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.54307253"
                                 y3="2.71457867"
                                 z3="-1.8301078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.93843201"
                                 y3="0.47479835"
                                 z3="-2.80069364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.0654072"
                                 y3="1.41696428"
                                 z3="-0.7309715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.93212515"
                                 y3="-0.57991505"
                                 z3="0.07892209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.34000427"
                                 y3="1.1813968"
                                 z3="-1.05131927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.43100912"
                                 y3="2.09598064"
                                 z3="-0.57796748">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.81378632"
                                 y3="0.02973473"
                                 z3="-1.88565763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.39372647"
                                 y3="-1.5352765"
                                 z3="1.59007571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.85298425"
                                 y3="-1.69001746"
                                 z3="0.79219121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.11417584"
                                 y3="-1.050556"
                                 z3="1.01921666">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.02755667"
                                 y3="-2.45515194"
                                 z3="-0.31066206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.94554886"
                                 y3="-1.48384126"
                                 z3="0.04289808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.37118149"
                                 y3="-1.20674042"
                                 z3="-0.28805268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.00626986"
                                 y3="-0.28941687"
                                 z3="0.72008705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.79502067"
                                 y3="-0.79629891"
                                 z3="1.74562517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.79112334"
                                 y3="1.08379983"
                                 z3="0.65818908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.36127443"
                                 y3="0.04907476"
                                 z3="2.68871702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.3524763"
                                 y3="1.93201193"
                                 z3="1.59983261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.14109334"
                                 y3="1.41597625"
                                 z3="2.61833425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.10370313"
                                 y3="-0.38581662"
                                 z3="-1.48507959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.60797427"
                                 y3="1.43196857"
                                 z3="0.5035071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.98607677"
                                 y3="3.2527427"
                                 z3="-0.99335127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.49741422"
                                 y3="3.01942946"
                                 z3="-1.89811561">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.04783412"
                                 y3="3.04788273"
                                 z3="-2.738559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.86567991"
                                 y3="0.67578902"
                                 z3="-2.78188556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.07567133"
                                 y3="-0.60176798"
                                 z3="-2.74790029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.32082573"
                                 y3="0.81421118"
                                 z3="-3.76479946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.86285915"
                                 y3="2.29170229"
                                 z3="-0.11953008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.98492801"
                                 y3="2.5174028"
                                 z3="-1.42044169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.04566558"
                                 y3="2.92380279"
                                 z3="0.01589209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.15872366"
                                 y3="1.55663022"
                                 z3="0.03332416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.53448147"
                                 y3="-0.57663405"
                                 z3="-1.33197926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.01473828"
                                 y3="-0.6280261"
                                 z3="-2.21834873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.33341918"
                                 y3="0.39102656"
                                 z3="-2.77648463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.15395589"
                                 y3="-1.32483202"
                                 z3="2.63166974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.99299764"
                                 y3="-2.44613619"
                                 z3="1.55914928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.36497653"
                                 y3="-0.3645949"
                                 z3="1.81203416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.3614501"
                                 y3="-3.09850357"
                                 z3="-0.86110596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.92697015"
                                 y3="-2.1479506"
                                 z3="-0.33733454">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.43783248"
                                 y3="-0.76644152"
                                 z3="-1.28853137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.96902352"
                                 y3="-1.86392259"
                                 z3="1.8074866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.17498778"
                                 y3="1.49165878"
                                 z3="-0.13445659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.97629889"
                                 y3="-0.3616348"
                                 z3="3.47872785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.17671135"
                                 y3="2.99788605"
                                 z3="1.53642371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.58372558"
                                 y3="2.07674933"
                                 z3="3.35198373">
                              <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 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" 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 a36" order="S"/>
                           <bond atomRefs2="a12 a37" 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 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" 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:1.1739,-.4128,1.1643;2.0251,-1.6254,-.5123;-2.2865,-2.3395,-.7688;2.6454,1.214,-1.6905;3.8911,.6103,-1.1132;2.6329,.6746,-.2725;2.5431,2.7146,-1.8301;1.9384,.4748,-2.8007;5.0654,1.417,-.731;1.9321,-.5799,.0789;6.34,1.1814,-1.0513;7.431,2.096,-.578;6.8138,.0297,-1.8857;.3937,-1.5353,1.5901;-.853,-1.69,.7922;-2.1142,-1.0506,1.0192;-1.0276,-2.4552,-.3107;-2.9455,-1.4838,.0429;-4.3712,-1.2067,-.2881;-5.0063,-.2894,.7201;-5.795,-.7963,1.7456;-4.7911,1.0838,.6582;-6.3613,.0491,2.6887;-5.3525,1.932,1.5998;-6.1411,1.416,2.6183;4.1037,-.3858,-1.4851;2.608,1.432,.5035;2.9861,3.2527,-.9934;1.4974,3.0194,-1.8981;3.0478,3.0479,-2.7386;.8657,.6758,-2.7819;2.0757,-.6018,-2.7479;2.3208,.8142,-3.7648;4.8629,2.2917,-.1195;7.9849,2.5174,-1.4204;7.0457,2.9238,.0159;8.1587,1.5566,.0333;7.5345,-.5766,-1.332;6.0147,-.628,-2.2183;7.3334,.391,-2.7765;.154,-1.3248,2.6317;.993,-2.4461,1.5591;-2.365,-.3646,1.812;-.3615,-3.0985,-.8611;-4.927,-2.148,-.3373;-4.4378,-.7664,-1.2885;-5.969,-1.8639,1.8075;-4.175,1.4917,-.1345;-6.9763,-.3616,3.4787;-5.1767,2.9979,1.5364;-6.5837,2.0767,3.352;</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="1.173914"
                        y3="-0.412793"
                        z3="1.164252"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.025064"
                        y3="-1.625367"
                        z3="-0.512347"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.286518"
                        y3="-2.339476"
                        z3="-0.768823"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.645411"
                        y3="1.213959"
                        z3="-1.690543"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.891074"
                        y3="0.610332"
                        z3="-1.11319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.632931"
                        y3="0.6746"
                        z3="-0.272498"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.543073"
                        y3="2.714579"
                        z3="-1.830108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.938432"
                        y3="0.474798"
                        z3="-2.800694"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.065407"
                        y3="1.416964"
                        z3="-0.730972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.932125"
                        y3="-0.579915"
                        z3="0.078922"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.340004"
                        y3="1.181397"
                        z3="-1.051319"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.431009"
                        y3="2.095981"
                        z3="-0.577967"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.813786"
                        y3="0.029735"
                        z3="-1.885658"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.393726"
                        y3="-1.535277"
                        z3="1.590076"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.852984"
                        y3="-1.690017"
                        z3="0.792191"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.114176"
                        y3="-1.050556"
                        z3="1.019217"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.027557"
                        y3="-2.455152"
                        z3="-0.310662"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.945549"
                        y3="-1.483841"
                        z3="0.042898"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.371181"
                        y3="-1.20674"
                        z3="-0.288053"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.00627"
                        y3="-0.289417"
                        z3="0.720087"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.795021"
                        y3="-0.796299"
                        z3="1.745625"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.791123"
                        y3="1.0838"
                        z3="0.658189"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.361274"
                        y3="0.049075"
                        z3="2.688717"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.352476"
                        y3="1.932012"
                        z3="1.599833"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.141093"
                        y3="1.415976"
                        z3="2.618334"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.103703"
                        y3="-0.385817"
                        z3="-1.48508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.607974"
                        y3="1.431969"
                        z3="0.503507"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.986077"
                        y3="3.252743"
                        z3="-0.993351"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.497414"
                        y3="3.019429"
                        z3="-1.898116"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.047834"
                        y3="3.047883"
                        z3="-2.738559"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.86568"
                        y3="0.675789"
                        z3="-2.781886"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.075671"
                        y3="-0.601768"
                        z3="-2.7479"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.320826"
                        y3="0.814211"
                        z3="-3.764799"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.862859"
                        y3="2.291702"
                        z3="-0.11953"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.984928"
                        y3="2.517403"
                        z3="-1.420442"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.045666"
                        y3="2.923803"
                        z3="0.015892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.158724"
                        y3="1.55663"
                        z3="0.033324"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.534481"
                        y3="-0.576634"
                        z3="-1.331979"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.014738"
                        y3="-0.628026"
                        z3="-2.218349"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.333419"
                        y3="0.391027"
                        z3="-2.776485"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.153956"
                        y3="-1.324832"
                        z3="2.63167"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.992998"
                        y3="-2.446136"
                        z3="1.559149"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.364977"
                        y3="-0.364595"
                        z3="1.812034"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.36145"
                        y3="-3.098504"
                        z3="-0.861106"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.92697"
                        y3="-2.147951"
                        z3="-0.337335"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.437832"
                        y3="-0.766442"
                        z3="-1.288531"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.969024"
                        y3="-1.863923"
                        z3="1.807487"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.174988"
                        y3="1.491659"
                        z3="-0.134457"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.976299"
                        y3="-0.361635"
                        z3="3.478728"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.176711"
                        y3="2.997886"
                        z3="1.536424"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.583726"
                        y3="2.076749"
                        z3="3.351984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" 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 a36" order="S"/>
                  <bond atomRefs2="a12 a37" 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 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" 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:1.1739,-.4128,1.1643;2.0251,-1.6254,-.5123;-2.2865,-2.3395,-.7688;2.6454,1.214,-1.6905;3.8911,.6103,-1.1132;2.6329,.6746,-.2725;2.5431,2.7146,-1.8301;1.9384,.4748,-2.8007;5.0654,1.417,-.731;1.9321,-.5799,.0789;6.34,1.1814,-1.0513;7.431,2.096,-.578;6.8138,.0297,-1.8857;.3937,-1.5353,1.5901;-.853,-1.69,.7922;-2.1142,-1.0506,1.0192;-1.0276,-2.4552,-.3107;-2.9455,-1.4838,.0429;-4.3712,-1.2067,-.2881;-5.0063,-.2894,.7201;-5.795,-.7963,1.7456;-4.7911,1.0838,.6582;-6.3613,.0491,2.6887;-5.3525,1.932,1.5998;-6.1411,1.416,2.6183;4.1037,-.3858,-1.4851;2.608,1.432,.5035;2.9861,3.2527,-.9934;1.4974,3.0194,-1.8981;3.0478,3.0479,-2.7386;.8657,.6758,-2.7819;2.0757,-.6018,-2.7479;2.3208,.8142,-3.7648;4.8629,2.2917,-.1195;7.9849,2.5174,-1.4204;7.0457,2.9238,.0159;8.1587,1.5566,.0333;7.5345,-.5766,-1.332;6.0147,-.628,-2.2183;7.3334,.391,-2.7765;.154,-1.3248,2.6317;.993,-2.4461,1.5591;-2.365,-.3646,1.812;-.3614,-3.0985,-.8611;-4.927,-2.148,-.3373;-4.4378,-.7664,-1.2885;-5.969,-1.8639,1.8075;-4.175,1.4917,-.1345;-6.9763,-.3616,3.4787;-5.1767,2.9979,1.5364;-6.5837,2.0767,3.352;</scalar>
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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">2046.87224397</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3126.60631574</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
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                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2405.46089109</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.63970023</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.90562847</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00449197</scalar>
                  <list id="dftcomponents">
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                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000129480787</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000258961575</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.467176295074</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.6854 17.7458 18.1240 18.1935 18.2960 18.4583 18.5562 18.7638 18.8373 19.1043 19.1905 19.3271 19.4296 19.6789 19.7311 19.8555 20.0815 20.1016 20.2967 20.3750 20.5253 20.6218 20.7450 20.8381 20.9725 21.2381 21.3151 21.4162 21.6504 21.7047 21.8328 21.9861 22.2401 22.3010 22.4569 22.6072 22.7672 23.1143 23.1836 23.2487 23.4426 23.6111 23.7225 23.8522 23.9821 24.0668 24.2300 24.3275 24.3852 24.6706 24.7777 25.0971 25.1722 25.2719 25.4097 25.5628 25.6885 25.8515 26.0809 26.2837 26.4130 26.6040 26.6901 26.9911 27.0446 27.1060 27.3993 27.5760 27.6846 27.7769 27.8903 28.0744 28.1156 28.3111 28.4490 28.5222 28.7009 28.7971 28.8511 28.9636 29.0783 29.1483 29.2426 29.3003 29.3798 29.6138 29.6661 29.7791 29.9079 29.9864 30.0991 30.3420 30.4125 30.6798 30.7419 30.8128 30.9680 31.1664 31.2137 31.3704 31.6000 31.6163 31.7419 31.8588 31.9359 32.0387 32.2092 32.5366 32.7425 32.7986 32.9094 32.9659 33.0741 33.1864 33.2947 33.3742 33.4478 33.6378 33.9397 34.1875 34.2676 34.4392 34.4847 34.6652 34.7573 34.9046 35.0467 35.1991 35.5074 35.6510 35.7516 35.8152 35.9092 36.1068 36.2345 36.4258 36.5789 36.6392 36.7454 36.8469 36.9271 37.0422 37.1528 37.3929 37.5662 37.6998 37.7467 37.8187 37.9634 38.2172 38.2792 38.4939 38.7388 38.8288 38.9510 39.0146 39.1389 39.1803 39.1971 39.3357 39.4406 39.7061 39.9364 39.9723 40.0237 40.1823 40.2062 40.6722 40.8050 40.8863 40.9375 40.9784 41.2150 41.3615 41.4006 41.7497 41.7838 41.9096 42.0594 42.1895 42.2288 42.4850 42.6245 42.8361 42.9759 43.0037 43.1061 43.2393 43.3864 43.4338 43.5199 43.5601 43.7544 43.9428 44.1188 44.1580 44.2498 44.4264 44.4585 44.5737 44.6436 45.0012 45.0926 45.1884 45.2505 45.3853 45.5702 45.6626 45.9154 46.0227 46.1227 46.2728 46.3475 46.4524 46.5754 46.6953 46.8162 47.0505 47.1782 47.2705 47.4181 47.4694 47.8813 47.9738 48.0292 48.3581 48.5429 48.6383 48.6654 48.8780 49.0971 49.2274 49.6737 49.8629 50.0254 50.0617 50.3479 50.4791 50.5941 50.7917 51.1286 51.5156 51.6796 51.8586 51.9421 52.2172 52.2953 52.5441 52.6951 52.9283 53.1977 53.2685 54.1299 54.4170 54.4449 54.7623 55.2201 55.5634 55.6816 55.9538 56.1937 56.3437 56.5969 56.6580 56.9325 57.3098 57.3641 57.7594 57.9067 58.0051 58.1832 58.4327 58.8378 59.0102 59.0982 59.1628 59.3626 59.8562 59.9483 60.2811 60.5458 60.6909 61.1244 61.2694 61.6642 61.8351 62.1174 62.1575 62.7184 62.7260 62.9428 63.2901 63.6818 63.7958 64.0923 64.4263 64.8250 64.8668 65.1020 65.4160 65.5612 65.8362 66.2974 66.4959 66.9925 67.2155 67.2701 67.3597 67.4192 67.6024 68.1666 68.9424 69.0560 69.3502 69.5642 69.6887 70.0386 70.1322 70.2728 70.5925 70.7849 70.9243 71.0498 71.3112 71.6223 72.1262 72.2251 72.3414 72.4810 72.6140 72.8247 72.9592 73.1892 73.3519 73.6408 73.7573 73.9378 74.3250 74.4722 74.7927 74.8846 75.0080 75.1886 75.3232 75.4868 75.7972 75.9643 76.2301 76.3919 76.4446 76.5654 76.7406 77.1490 77.2859 77.3868 77.4910 77.6508 77.8064 77.9409 78.0896 78.1969 78.4817 78.5597 78.6708 78.7353 78.9015 79.0107 79.1564 79.2534 79.3060 79.4485 79.5128 79.5694 79.6549 80.1169 80.1925 80.2500 80.4542 80.5006 80.6282 80.9143 81.0112 81.2076 81.3109 81.4747 81.7034 81.8283 82.0092 82.2336 82.2727 82.3643 82.4049 82.6021 82.8147 82.8818 83.0430 83.0457 83.2589 83.4267 83.5522 83.6957 83.7833 83.8569 84.1586 84.2145 84.4020 84.4949 84.5910 84.7560 84.8450 84.8593 85.0432 85.1093 85.1878 85.3431 85.5596 85.5969 85.6341 85.8344 85.9634 86.0026 86.0405 86.3202 86.4604 86.5611 86.6030 86.6506 86.8595 86.9300 86.9645 87.1860 87.3388 87.4371 87.5988 87.7715 87.8735 88.1292 88.2377 88.4392 88.5058 88.7015 88.7689 88.8999 88.9469 89.0645 89.2362 89.3329 89.3910 89.4789 89.5139 89.7505 89.8686 89.9315 90.2009 90.3823 90.6457 90.7993 90.8782 91.0007 91.0864 91.3212 91.5588 91.7207 91.8680 92.0243 92.1834 92.2762 92.4946 92.5262 92.6142 92.7794 92.7971 93.1049 93.1280 93.1641 93.3270 93.3755 93.4980 93.5324 93.7012 93.8051 93.8785 94.0050 94.0378 94.3343 94.4265 94.5591 94.6335 94.8031 94.9262 95.0423 95.0968 95.2818 95.4047 95.4551 95.5259 95.8069 95.9395 96.0582 96.3143 96.5874 96.7876 96.9266 96.9572 97.1088 97.2545 97.4117 97.5491 97.6640 97.7304 97.8126 97.9819 98.1433 98.3005 98.4638 98.5807 98.6600 98.7617 98.9200 99.1002 99.1664 99.2866 99.3868 99.4981 99.5299 99.7430 99.8977 100.0257 100.3961 100.5901 100.7585 100.9187 101.0556 101.2137 101.3194 101.4655 101.6404 101.8642 102.0239 102.1195 102.1683 102.2442 102.5339 102.6150 102.7600 102.9812 103.1034 103.2576 103.3559 103.4569 103.6053 103.9864 104.2561 104.4041 104.5576 104.6146 104.7676 104.9571 105.1210 105.3225 105.5012 105.6445 105.7877 105.9385 105.9585 106.0947 106.3117 106.4562 106.6488 106.8372 106.9496 107.0161 107.1050 107.1830 107.4610 107.5324 107.6561 107.7541 108.0105 108.0604 108.3751 108.4185 108.7047 108.8759 109.0661 109.1058 109.2700 109.3009 109.3578 109.5630 109.6137 109.7654 109.9584 110.0184 110.3490 110.5249 110.6009 110.6717 110.8330 110.9581 111.0493 111.1095 111.5488 111.6128 111.8307 111.9533 112.0315 112.0717 112.0921 112.3919 112.5372 112.6205 112.7602 112.9050 112.9982 113.3445 113.5070 113.6777 113.9327 114.1343 114.2934 114.4358 114.5874 114.6431 114.6635 114.8626 114.9490 115.0752 115.4134 115.5286 115.6137 115.7206 115.7852 116.0339 116.1503 116.1826 116.3661 116.6855 116.7601 116.8685 117.0288 117.1666 117.2844 117.3834 117.4929 117.6004 117.8011 117.8701 118.0588 118.0856 118.2389 118.3741 118.4641 118.4750 118.7200 118.8922 119.0933 119.2156 119.3603 119.5103 119.8391 119.9685 120.0925 120.2941 120.4211 120.5037 120.5409 120.6924 121.0375 121.2914 121.4231 121.6711 121.9255 122.2254 122.3251 122.6525 122.8899 122.9551 123.3077 123.4820 123.6167 123.8495 123.9555 124.1896 124.7263 124.8771 125.1866 125.3317 125.4573 125.7237 126.1082 126.2741 126.5813 126.8359 126.8766 127.4252 127.7143 127.8220 127.9269 128.1264 128.3425 128.8632 128.9993 129.1075 129.1808 129.3182 129.5112 129.6491 129.7216 129.9977 130.1826 130.2888 130.4249 130.6738 130.7360 131.0153 131.0611 131.5349 131.7777 131.9704 132.0062 132.1492 132.3906 132.5280 132.8209 132.9991 133.2875 133.3857 133.5009 133.8110 133.9991 134.0816 134.2523 134.6267 134.8738 135.0878 135.3285 135.5507 135.9850 136.2798 136.6024 137.0828 137.2961 137.4789 137.9192 138.2214 138.5353 138.6999 138.9626 139.1660 139.5008 140.0828 140.1807 140.3167 140.9085 140.9774 141.1769 141.4007 141.5824 141.7009 141.8267 142.4243 142.6204 142.8848 142.9085 143.0453 143.3999 143.6693 143.7897 144.2187 144.5594 144.7285 144.8210 145.0513 145.2332 145.3007 145.4382 145.7483 145.8970 146.0883 146.2392 146.3094 146.4829 146.5673 146.9976 147.2307 147.4464 147.4815 147.9394 148.2044 148.3534 148.6037 148.9373 149.0751 149.2861 149.4726 149.5640 149.7216 149.8739 150.0308 150.4273 150.7296 150.8704 151.0725 151.1391 151.4482 151.6802 152.0396 152.1725 152.2325 152.5453 152.8939 153.1433 153.3160 153.6605 153.7939 154.0546 154.3569 154.7822 154.9818 155.2577 155.3140 156.5632 156.6128 157.0911 157.2879 157.6250 157.6280 157.6944 157.9204 158.0175 158.9760 159.0247 159.2289 159.4848 159.7483 159.8673 160.2380 160.9914 161.3439 161.6333 162.0024 162.4025 162.7666 163.4410 164.1790 164.8993 165.2961 167.6488 168.0119 168.4603 169.0611 169.7465 171.8470 172.4789 173.3919 176.5858 178.7119 179.3765 180.0321 182.4861 184.7718 185.0156 186.4284 186.9920 188.9527 189.0668 189.2166 189.8624 192.9084 193.9882 196.6417 199.5542 201.6232 204.4008 205.1814 206.9805 620.4653 621.3230 622.1836 626.8349 630.6411 632.7839 634.7625 635.2196 636.7645 637.0890 638.4080 639.3806 639.4969 642.0404 642.6835 643.5088 644.9099 647.5713 650.1534 651.6238 652.1726 659.5989 1200.3779 1206.0130 1210.3209</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">-0.263358 -0.407565 -0.255333 0.090764 0.041993 -0.100129 -0.245092 -0.260353 -0.185686 0.363638 -0.051060 -0.204566 -0.235933 0.062080 -0.092836 -0.239886 0.005584 0.162970 -0.053043 0.026912 -0.148230 -0.176747 -0.123369 -0.118353 -0.130132 0.088316 0.070230 0.070191 0.090854 0.091604 0.086612 0.098064 0.084464 0.070553 0.082975 0.076256 0.084684 0.085790 0.083489 0.084604 0.100439 0.112915 0.137754 0.150377 0.088582 0.098017 0.108615 0.115633 0.125076 0.125401 0.126237</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">8.2634 8.4076 8.2553 5.9092 5.9580 6.1001 6.2451 6.2604 6.1857 5.6364 6.0511 6.2046 6.2359 5.9379 6.0928 6.2399 5.9944 5.8370 6.0530 5.9731 6.1482 6.1767 6.1234 6.1184 6.1301 0.9117 0.9298 0.9298 0.9091 0.9084 0.9134 0.9019 0.9155 0.9294 0.9170 0.9237 0.9153 0.9142 0.9165 0.9154 0.8996 0.8871 0.8622 0.8496 0.9114 0.9020 0.8914 0.8844 0.8749 0.8746 0.8738</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">-0.2634 -0.4076 -0.2553 0.0908 0.0420 -0.1001 -0.2451 -0.2604 -0.1857 0.3636 -0.0511 -0.2046 -0.2359 0.0621 -0.0928 -0.2399 0.0056 0.1630 -0.0530 0.0269 -0.1482 -0.1767 -0.1234 -0.1184 -0.1301 0.0883 0.0702 0.0702 0.0909 0.0916 0.0866 0.0981 0.0845 0.0706 0.0830 0.0763 0.0847 0.0858 0.0835 0.0846 0.1004 0.1129 0.1378 0.1504 0.0886 0.0980 0.1086 0.1156 0.1251 0.1254 0.1262</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1383 2.0928 2.3058 3.7371 3.7789 3.8931 3.9140 3.9144 3.8986 4.2167 3.8249 3.9352 3.9460 3.8667 3.6940 4.0129 3.9687 3.7088 3.8614 3.6647 3.9891 3.9772 3.9626 3.9521 3.9562 1.0361 1.0384 1.0111 1.0041 1.0042 1.0023 1.0230 1.0013 1.0213 0.9983 1.0123 0.9981 0.9991 1.0158 0.9994 0.9948 1.0094 1.0084 1.0150 1.0115 1.0035 1.0114 1.0097 1.0005 1.0001 0.9996</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1383 2.0928 2.3058 3.7371 3.7789 3.8931 3.9140 3.9144 3.8986 4.2167 3.8249 3.9352 3.9460 3.8667 3.6940 4.0129 3.9687 3.7088 3.8614 3.6647 3.9891 3.9772 3.9626 3.9521 3.9562 1.0361 1.0384 1.0111 1.0041 1.0042 1.0023 1.0230 1.0013 1.0213 0.9983 1.0123 0.9981 0.9991 1.0158 0.9994 0.9948 1.0094 1.0084 1.0150 1.0115 1.0035 1.0114 1.0097 1.0005 1.0001 0.9996</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">1.1749 0.8887 1.9241 1.1409 1.0647 0.8888 0.8869 0.9558 0.9545 0.9222 0.9943 0.9982 1.0359 1.0202 0.9860 0.9920 0.9948 0.9930 0.9842 0.9913 1.8750 0.9647 0.9640 0.9716 0.9842 0.9985 0.9834 0.9848 1.0011 0.9860 0.8756 0.9917 1.0319 1.2322 1.6717 1.6740 0.9423 0.9675 0.9433 0.8489 1.0182 1.0131 1.3899 1.3627 1.4573 0.9764 1.4576 0.9857 1.4312 0.9767 1.4239 0.9770 0.9739</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">-0.021948609</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.756020371555</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">26.43865 -26.56227 -0.12363 13.74011 -13.14544 0.59466 -9.53509 9.77881 0.24372</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.65445</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.66349</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
