<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.093684"
                        y3="-0.751262"
                        z3="1.69753"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.483631"
                        y3="-2.728808"
                        z3="0.724684"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.046376"
                        y3="1.778258"
                        z3="-0.647367"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.55463"
                        y3="-1.021934"
                        z3="-0.890573"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.255756"
                        y3="-1.856624"
                        z3="0.139665"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.102195"
                        y3="-0.978886"
                        z3="0.559264"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.243165"
                        y3="0.218481"
                        z3="-1.40658"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.719672"
                        y3="-1.712976"
                        z3="-1.940581"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.623992"
                        y3="-1.543319"
                        z3="0.608161"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.830828"
                        y3="-1.605378"
                        z3="0.980943"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.715122"
                        y3="-2.277153"
                        z3="0.381993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.052739"
                        y3="-1.859226"
                        z3="0.914693"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.721434"
                        y3="-3.55101"
                        z3="-0.407277"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.220396"
                        y3="-1.171343"
                        z3="2.07239"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.189139"
                        y3="-0.958764"
                        z3="0.943822"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.660846"
                        y3="0.324522"
                        z3="0.689787"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.589907"
                        y3="-2.013427"
                        z3="0.132717"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.517298"
                        y3="0.551019"
                        z3="-0.378431"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.458252"
                        y3="-1.779662"
                        z3="-0.922736"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.918812"
                        y3="-0.501213"
                        z3="-1.189884"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.29888"
                        y3="2.90723"
                        z3="-0.486389"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.956849"
                        y3="2.973042"
                        z3="-0.842284"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.951857"
                        y3="4.030847"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.273777"
                        y3="4.170334"
                        z3="-0.696243"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.258905"
                        y3="5.224081"
                        z3="0.130005"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.91667"
                        y3="5.299396"
                        z3="-0.210467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.001694"
                        y3="-2.911053"
                        z3="0.101072"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.348141"
                        y3="-0.063993"
                        z3="1.088146"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.515442"
                        y3="0.915265"
                        z3="-1.826082"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.801276"
                        y3="0.746402"
                        z3="-0.634402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.94967"
                        y3="-0.042671"
                        z3="-2.196476"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.904613"
                        y3="-1.069874"
                        z3="-2.278948"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.341573"
                        y3="-1.939782"
                        z3="-2.808566"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.283504"
                        y3="-2.644978"
                        z3="-1.591036"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.740799"
                        y3="-0.631068"
                        z3="1.186354"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.998056"
                        y3="-0.928007"
                        z3="1.477211"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.470469"
                        y3="-2.624432"
                        z3="1.573776"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.772663"
                        y3="-1.720873"
                        z3="0.104123"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.397324"
                        y3="-3.466382"
                        z3="-1.2619"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.090921"
                        y3="-4.382574"
                        z3="0.19784"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.742237"
                        y3="-3.826507"
                        z3="-0.792481"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.21653"
                        y3="-2.21186"
                        z3="2.399796"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.479245"
                        y3="-0.545928"
                        z3="2.926611"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.357122"
                        y3="1.14598"
                        z3="1.328156"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.213589"
                        y3="-3.009566"
                        z3="0.319798"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.771566"
                        y3="-2.600427"
                        z3="-1.554047"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.591699"
                        y3="-0.311681"
                        z3="-2.015736"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.447461"
                        y3="2.100537"
                        z3="-1.230391"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.997972"
                        y3="3.963204"
                        z3="0.268377"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.228899"
                        y3="4.219066"
                        z3="-0.973037"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.772775"
                        y3="6.098126"
                        z3="0.507844"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.377275"
                        y3="6.230603"
                        z3="-0.103377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.0937,-.7513,1.6975;-.4836,-2.7288,.7247;4.0464,1.7783,-.6474;-2.5546,-1.0219,-.8906;-3.2558,-1.8566,.1397;-2.1022,-.9789,.5593;-3.2432,.2185,-1.4066;-1.7197,-1.713,-1.9406;-4.624,-1.5433,.6082;-.8308,-1.6054,.9809;-5.7151,-2.2772,.382;-7.0527,-1.8592,.9147;-5.7214,-3.551,-.4073;1.2204,-1.1713,2.0724;2.1891,-.9588,.9438;2.6608,.3245,.6898;2.5899,-2.0134,.1327;3.5173,.551,-.3784;3.4583,-1.7797,-.9227;3.9188,-.5012,-1.1899;3.2989,2.9072,-.4864;1.9568,2.973,-.8423;3.9519,4.0308,.0003;1.2738,4.1703,-.6962;3.2589,5.2241,.13;1.9167,5.2994,-.2105;-3.0017,-2.9111,.1011;-2.3481,-.064,1.0881;-2.5154,.9153,-1.8261;-3.8013,.7464,-.6344;-3.9497,-.0427,-2.1965;-.9046,-1.0699,-2.2789;-2.3416,-1.9398,-2.8086;-1.2835,-2.645,-1.591;-4.7408,-.6311,1.1864;-6.9981,-.928,1.4772;-7.4705,-2.6244,1.5738;-7.7727,-1.7209,.1041;-6.3973,-3.4664,-1.2619;-6.0909,-4.3826,.1978;-4.7422,-3.8265,-.7925;1.2165,-2.2119,2.3998;1.4792,-.5459,2.9266;2.3571,1.146,1.3282;2.2136,-3.0096,.3198;3.7716,-2.6004,-1.554;4.5917,-.3117,-2.0157;1.4475,2.1005,-1.2304;4.998,3.9632,.2684;.2289,4.2191,-.973;3.7728,6.0981,.5078;1.3773,6.2306,-.1034;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1560</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2215.0732034620 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">1</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">7.049e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.282 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">0.966 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.497 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.09368427"
                                 y3="-0.75126215"
                                 z3="1.69753047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.48363147"
                                 y3="-2.72880802"
                                 z3="0.72468366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.0463759"
                                 y3="1.77825842"
                                 z3="-0.64736694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.55463004"
                                 y3="-1.02193363"
                                 z3="-0.89057251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.25575569"
                                 y3="-1.85662443"
                                 z3="0.13966467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.10219461"
                                 y3="-0.97888587"
                                 z3="0.5592644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.24316488"
                                 y3="0.2184807"
                                 z3="-1.40658006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.71967156"
                                 y3="-1.71297604"
                                 z3="-1.94058084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.62399244"
                                 y3="-1.54331889"
                                 z3="0.60816084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.83082783"
                                 y3="-1.60537847"
                                 z3="0.98094255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.7151225"
                                 y3="-2.27715293"
                                 z3="0.38199343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.05273866"
                                 y3="-1.85922586"
                                 z3="0.91469331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.7214338"
                                 y3="-3.55100951"
                                 z3="-0.40727721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.22039641"
                                 y3="-1.17134272"
                                 z3="2.07239026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.1891392"
                                 y3="-0.95876449"
                                 z3="0.94382206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.66084617"
                                 y3="0.32452176"
                                 z3="0.68978715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.58990672"
                                 y3="-2.01342684"
                                 z3="0.13271744">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.51729786"
                                 y3="0.55101908"
                                 z3="-0.37843065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.45825206"
                                 y3="-1.77966157"
                                 z3="-0.92273592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.91881168"
                                 y3="-0.50121273"
                                 z3="-1.18988413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.29888009"
                                 y3="2.90722953"
                                 z3="-0.48638855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.95684869"
                                 y3="2.97304189"
                                 z3="-0.84228448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.95185675"
                                 y3="4.0308469"
                                 z3="0.00034972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.2737767"
                                 y3="4.17033441"
                                 z3="-0.69624266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.25890466"
                                 y3="5.22408081"
                                 z3="0.13000476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.91667017"
                                 y3="5.29939576"
                                 z3="-0.21046696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.00169427"
                                 y3="-2.91105324"
                                 z3="0.10107248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.34814131"
                                 y3="-0.06399342"
                                 z3="1.08814581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.51544244"
                                 y3="0.91526529"
                                 z3="-1.82608226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.80127595"
                                 y3="0.74640155"
                                 z3="-0.63440225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.94966981"
                                 y3="-0.04267087"
                                 z3="-2.19647568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.90461307"
                                 y3="-1.06987369"
                                 z3="-2.27894799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.34157284"
                                 y3="-1.93978185"
                                 z3="-2.80856593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.2835044"
                                 y3="-2.644978"
                                 z3="-1.59103597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.74079926"
                                 y3="-0.63106799"
                                 z3="1.18635426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.99805592"
                                 y3="-0.92800712"
                                 z3="1.47721109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.47046902"
                                 y3="-2.62443209"
                                 z3="1.57377638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.77266286"
                                 y3="-1.72087335"
                                 z3="0.10412294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.39732433"
                                 y3="-3.46638158"
                                 z3="-1.26190036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.09092079"
                                 y3="-4.38257369"
                                 z3="0.19784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.74223724"
                                 y3="-3.82650669"
                                 z3="-0.79248126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.21653007"
                                 y3="-2.21186048"
                                 z3="2.39979632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.47924496"
                                 y3="-0.5459282"
                                 z3="2.92661107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.35712173"
                                 y3="1.14597996"
                                 z3="1.32815594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.21358911"
                                 y3="-3.0095656"
                                 z3="0.31979846">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.77156589"
                                 y3="-2.60042748"
                                 z3="-1.55404661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.59169905"
                                 y3="-0.3116809"
                                 z3="-2.01573554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.44746125"
                                 y3="2.10053718"
                                 z3="-1.23039117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.99797154"
                                 y3="3.96320442"
                                 z3="0.26837732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.22889938"
                                 y3="4.21906646"
                                 z3="-0.97303679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.77277531"
                                 y3="6.09812597"
                                 z3="0.50784389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.37727459"
                                 y3="6.230603"
                                 z3="-0.10337749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.0937,-.7513,1.6975;-.4836,-2.7288,.7247;4.0464,1.7783,-.6474;-2.5546,-1.0219,-.8906;-3.2558,-1.8566,.1397;-2.1022,-.9789,.5593;-3.2432,.2185,-1.4066;-1.7197,-1.713,-1.9406;-4.624,-1.5433,.6082;-.8308,-1.6054,.9809;-5.7151,-2.2772,.382;-7.0527,-1.8592,.9147;-5.7214,-3.551,-.4073;1.2204,-1.1713,2.0724;2.1891,-.9588,.9438;2.6608,.3245,.6898;2.5899,-2.0134,.1327;3.5173,.551,-.3784;3.4583,-1.7797,-.9227;3.9188,-.5012,-1.1899;3.2989,2.9072,-.4864;1.9568,2.973,-.8423;3.9519,4.0308,.0003;1.2738,4.1703,-.6962;3.2589,5.2241,.13;1.9167,5.2994,-.2105;-3.0017,-2.9111,.1011;-2.3481,-.064,1.0881;-2.5154,.9153,-1.8261;-3.8013,.7464,-.6344;-3.9497,-.0427,-2.1965;-.9046,-1.0699,-2.2789;-2.3416,-1.9398,-2.8086;-1.2835,-2.645,-1.591;-4.7408,-.6311,1.1864;-6.9981,-.928,1.4772;-7.4705,-2.6244,1.5738;-7.7727,-1.7209,.1041;-6.3973,-3.4664,-1.2619;-6.0909,-4.3826,.1978;-4.7422,-3.8265,-.7925;1.2165,-2.2119,2.3998;1.4792,-.5459,2.9266;2.3571,1.146,1.3282;2.2136,-3.0096,.3198;3.7716,-2.6004,-1.554;4.5917,-.3117,-2.0157;1.4475,2.1005,-1.2304;4.998,3.9632,.2684;.2289,4.2191,-.973;3.7728,6.0981,.5078;1.3773,6.2306,-.1034;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.093684"
                        y3="-0.751262"
                        z3="1.69753"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.483631"
                        y3="-2.728808"
                        z3="0.724684"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.046376"
                        y3="1.778258"
                        z3="-0.647367"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.55463"
                        y3="-1.021934"
                        z3="-0.890573"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.255756"
                        y3="-1.856624"
                        z3="0.139665"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.102195"
                        y3="-0.978886"
                        z3="0.559264"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.243165"
                        y3="0.218481"
                        z3="-1.40658"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.719672"
                        y3="-1.712976"
                        z3="-1.940581"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.623992"
                        y3="-1.543319"
                        z3="0.608161"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.830828"
                        y3="-1.605378"
                        z3="0.980943"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.715122"
                        y3="-2.277153"
                        z3="0.381993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.052739"
                        y3="-1.859226"
                        z3="0.914693"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.721434"
                        y3="-3.55101"
                        z3="-0.407277"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.220396"
                        y3="-1.171343"
                        z3="2.07239"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.189139"
                        y3="-0.958764"
                        z3="0.943822"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.660846"
                        y3="0.324522"
                        z3="0.689787"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.589907"
                        y3="-2.013427"
                        z3="0.132717"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.517298"
                        y3="0.551019"
                        z3="-0.378431"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.458252"
                        y3="-1.779662"
                        z3="-0.922736"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.918812"
                        y3="-0.501213"
                        z3="-1.189884"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.29888"
                        y3="2.90723"
                        z3="-0.486389"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.956849"
                        y3="2.973042"
                        z3="-0.842284"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.951857"
                        y3="4.030847"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.273777"
                        y3="4.170334"
                        z3="-0.696243"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.258905"
                        y3="5.224081"
                        z3="0.130005"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.91667"
                        y3="5.299396"
                        z3="-0.210467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.001694"
                        y3="-2.911053"
                        z3="0.101072"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.348141"
                        y3="-0.063993"
                        z3="1.088146"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.515442"
                        y3="0.915265"
                        z3="-1.826082"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.801276"
                        y3="0.746402"
                        z3="-0.634402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.94967"
                        y3="-0.042671"
                        z3="-2.196476"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.904613"
                        y3="-1.069874"
                        z3="-2.278948"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.341573"
                        y3="-1.939782"
                        z3="-2.808566"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.283504"
                        y3="-2.644978"
                        z3="-1.591036"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.740799"
                        y3="-0.631068"
                        z3="1.186354"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.998056"
                        y3="-0.928007"
                        z3="1.477211"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.470469"
                        y3="-2.624432"
                        z3="1.573776"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.772663"
                        y3="-1.720873"
                        z3="0.104123"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.397324"
                        y3="-3.466382"
                        z3="-1.2619"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.090921"
                        y3="-4.382574"
                        z3="0.19784"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.742237"
                        y3="-3.826507"
                        z3="-0.792481"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.21653"
                        y3="-2.21186"
                        z3="2.399796"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.479245"
                        y3="-0.545928"
                        z3="2.926611"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.357122"
                        y3="1.14598"
                        z3="1.328156"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.213589"
                        y3="-3.009566"
                        z3="0.319798"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.771566"
                        y3="-2.600427"
                        z3="-1.554047"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.591699"
                        y3="-0.311681"
                        z3="-2.015736"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.447461"
                        y3="2.100537"
                        z3="-1.230391"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.997972"
                        y3="3.963204"
                        z3="0.268377"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.228899"
                        y3="4.219066"
                        z3="-0.973037"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.772775"
                        y3="6.098126"
                        z3="0.507844"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.377275"
                        y3="6.230603"
                        z3="-0.103377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.0937,-.7513,1.6975;-.4836,-2.7288,.7247;4.0464,1.7783,-.6474;-2.5546,-1.0219,-.8906;-3.2558,-1.8566,.1397;-2.1022,-.9789,.5593;-3.2432,.2185,-1.4066;-1.7197,-1.713,-1.9406;-4.624,-1.5433,.6082;-.8308,-1.6054,.9809;-5.7151,-2.2772,.382;-7.0527,-1.8592,.9147;-5.7214,-3.551,-.4073;1.2204,-1.1713,2.0724;2.1891,-.9588,.9438;2.6608,.3245,.6898;2.5899,-2.0134,.1327;3.5173,.551,-.3784;3.4583,-1.7797,-.9227;3.9188,-.5012,-1.1899;3.2989,2.9072,-.4864;1.9568,2.973,-.8423;3.9519,4.0308,.0003;1.2738,4.1703,-.6962;3.2589,5.2241,.13;1.9167,5.2994,-.2105;-3.0017,-2.9111,.1011;-2.3481,-.064,1.0881;-2.5154,.9153,-1.8261;-3.8013,.7464,-.6344;-3.9497,-.0427,-2.1965;-.9046,-1.0699,-2.2789;-2.3416,-1.9398,-2.8086;-1.2835,-2.645,-1.591;-4.7408,-.6311,1.1864;-6.9981,-.928,1.4772;-7.4705,-2.6244,1.5738;-7.7727,-1.7209,.1041;-6.3973,-3.4664,-1.2619;-6.0909,-4.3826,.1978;-4.7422,-3.8265,-.7925;1.2165,-2.2119,2.3998;1.4792,-.5459,2.9266;2.3571,1.146,1.3282;2.2136,-3.0096,.3198;3.7716,-2.6004,-1.554;4.5917,-.3117,-2.0157;1.4475,2.1005,-1.2304;4.998,3.9632,.2684;.2289,4.2191,-.973;3.7728,6.0981,.5078;1.3773,6.2306,-.1034;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1117.84791042</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2215.07320346</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3332.92111388</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5918.80349372</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2585.88237984</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.70962152</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.86171110</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448052</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">94.000166789347</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">94.000166789347</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">188.000333578693</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.232558035887</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1170">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1170">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1170"
                            units="nonsi:electronvolt">-524.5422 -524.5169 -522.7502 -283.0815 -281.5371 -281.5352 -281.3032 -280.3618 -280.1018 -280.0150 -279.9226 -279.9166 -279.8981 -279.8580 -279.8280 -279.8244 -279.8195 -279.7664 -279.7618 -279.7131 -279.6433 -279.4187 -279.4164 -279.4095 -279.3987 -279.2256 -33.4281 -32.9259 -30.8715 -27.4233 -26.9888 -26.6044 -25.2982 -24.6874 -24.0223 -23.7229 -23.4039 -23.1417 -22.7226 -22.0788 -22.0092 -21.7959 -20.5723 -20.3691 -19.8488 -19.3933 -18.8283 -18.3199 -17.9296 -17.7953 -17.5167 -16.8143 -16.3624 -16.2307 -16.1460 -15.9047 -15.7747 -15.6562 -15.4027 -15.1589 -14.9209 -14.8084 -14.7273 -14.4978 -14.4473 -14.3753 -14.1477 -13.8390 -13.7178 -13.6046 -13.4896 -13.2405 -13.1272 -12.9815 -12.8948 -12.7875 -12.7032 -12.5431 -12.5367 -12.4941 -12.1962 -12.0856 -11.9373 -11.6836 -11.5559 -10.8851 -10.8492 -10.2812 -10.0662 -9.5858 -9.3685 -9.2718 -8.5687 -8.3604 1.2547 1.5547 1.7801 2.1628 2.2739 2.5956 2.7276 3.2341 3.5904 3.7056 3.7847 4.1021 4.1239 4.1944 4.4079 4.5065 4.6716 4.7353 4.8879 4.9324 4.9942 5.0990 5.2389 5.3123 5.3869 5.5598 5.6174 5.7214 5.7934 5.8914 6.0223 6.0886 6.2219 6.2834 6.3314 6.3880 6.4797 6.6392 6.6978 6.7346 6.8682 7.1100 7.1800 7.2806 7.4874 7.5638 7.6655 7.7327 7.8787 7.9393 8.0130 8.1264 8.2004 8.2576 8.3942 8.4326 8.6415 8.7363 8.8099 8.8825 9.0052 9.1576 9.2247 9.3970 9.4380 9.5779 9.6072 9.7756 9.9068 9.9902 10.1669 10.2876 10.4784 10.5836 10.6935 10.7262 10.8014 10.9501 11.0375 11.1465 11.2001 11.2993 11.3763 11.5232 11.6646 11.7034 11.7202 11.9425 12.0080 12.1353 12.2053 12.3038 12.3816 12.4660 12.5514 12.6567 12.7142 12.8255 12.9380 13.0188 13.0737 13.2373 13.3635 13.4066 13.4191 13.5472 13.6763 13.7517 13.7771 13.8964 13.9315 14.0654 14.1645 14.2709 14.3267 14.4629 14.4898 14.6045 14.6903 14.7785 14.8663 14.8945 15.0297 15.0920 15.1368 15.3084 15.3929 15.4221 15.4759 15.5888 15.6091 15.7607 15.7908 15.8639 16.0026 16.0690 16.0957 16.2379 16.4076 16.4536 16.5735 16.6574 16.7407 16.7977 17.0092 17.1664 17.3165 17.3648 17.4209 17.6281 17.7471 17.8364 18.0113 18.3108 18.4183 18.5212 18.6763 18.8659 19.0351 19.1087 19.1252 19.4163 19.5552 19.6745 19.8170 19.8719 19.9635 20.1063 20.2529 20.3222 20.4739 20.5682 20.5958 20.7495 20.8836 20.9820 21.1509 21.3621 21.4745 21.5450 21.6617 21.8083 21.9173 21.9641 22.1170 22.3224 22.4330 22.6208 23.1240 23.2022 23.3153 23.4857 23.5179 23.6959 23.7543 23.9201 23.9957 24.1472 24.3470 24.5232 24.5907 24.7965 24.8738 25.0599 25.1498 25.3425 25.4205 25.5401 25.7567 25.9011 26.0538 26.2210 26.3160 26.4620 26.7072 26.7760 26.8413 26.9828 27.1695 27.2891 27.4675 27.6033 27.8104 27.9748 28.1168 28.2761 28.5334 28.5952 28.6599 28.7849 28.8556 28.9356 28.9641 29.1217 29.1335 29.1876 29.3156 29.4606 29.5366 29.6113 29.8657 29.9334 30.0240 30.1422 30.3293 30.3828 30.4082 30.5995 30.7213 30.8666 30.9956 31.1242 31.4204 31.4982 31.6067 31.6716 31.9817 32.0442 32.2036 32.3098 32.3745 32.5054 32.5537 32.7641 32.7933 33.0038 33.1993 33.2194 33.3302 33.5215 33.5816 33.9729 33.9991 34.1045 34.1767 34.3944 34.5929 34.6982 34.9779 34.9991 35.0573 35.1496 35.2713 35.4366 35.6742 35.8529 36.0296 36.1606 36.3258 36.4430 36.5773 36.6621 36.7507 36.8907 36.9631 37.0958 37.1587 37.2819 37.5398 37.6688 37.8024 37.8900 38.0110 38.0527 38.2870 38.4124 38.5058 38.6352 38.7570 38.7955 38.8881 38.9805 39.0630 39.1331 39.2508 39.2745 39.5275 39.6006 39.8440 39.9285 40.2369 40.3448 40.3646 40.6317 40.8153 40.9275 41.0938 41.1298 41.2703 41.3648 41.5971 41.7893 41.8616 41.9820 42.0818 42.1203 42.2496 42.3592 42.5668 42.6397 42.6681 42.8821 43.0084 43.1281 43.2772 43.3812 43.5194 43.6230 43.6907 43.8039 43.8927 44.0435 44.0545 44.3141 44.4382 44.5686 44.8913 44.9198 45.0303 45.1266 45.3334 45.4358 45.5320 45.6699 45.8352 45.9262 46.0118 46.1561 46.2486 46.2996 46.6014 46.7208 46.8411 46.8869 47.1321 47.2136 47.3739 47.5130 47.5954 47.7891 47.9029 48.2080 48.3270 48.4288 48.5292 48.6935 48.9453 48.9925 49.2152 49.2751 49.5196 49.6886 49.8789 49.9979 50.1760 50.5396 50.6447 51.0439 51.1982 51.4510 51.5907 51.8852 52.1233 52.3475 52.4741 52.7246 52.8500 53.0522 53.2667 53.3241 53.8440 54.4947 54.6184 54.7893 54.8799 55.3388 55.7927 55.8657 56.1633 56.2420 56.3874 56.5788 56.8087 56.9193 57.0436 57.3327 57.7388 57.8277 57.9877 58.3114 58.5570 58.6710 58.8476 59.4703 59.5890 59.6751 59.8356 60.1138 60.2990 60.4484 60.6911 60.8921 61.2248 61.6001 61.6535 62.0793 62.1862 62.3839 62.9089 63.0810 63.2518 63.4808 63.7045 63.9450 64.1096 64.4270 64.5521 64.9191 65.1601 65.3318 65.5051 65.8280 65.9218 66.4254 66.5508 66.9078 67.0945 67.3443 67.5586 67.6946 67.7599 68.1062 68.2594 68.4782 68.7349 69.0930 69.4904 69.5902 69.9917 70.1651 70.4923 70.6793 70.9109 71.1808 71.4535 71.5364 71.9179 72.0482 72.5248 72.5376 72.8611 72.9838 73.1519 73.4182 73.6870 73.9171 74.1890 74.4957 74.5802 74.7038 74.8151 74.9128 75.1826 75.2283 75.3161 75.4002 75.6213 76.0149 76.3217 76.5875 76.7443 76.8170 76.9441 77.0410 77.2296 77.4003 77.4948 77.6212 77.7499 77.8805 78.0146 78.2389 78.5560 78.5712 78.7303 78.8857 78.9837 79.1160 79.1564 79.3261 79.3797 79.4150 79.4847 79.6374 79.6722 79.8143 79.9189 80.1427 80.3891 80.5513 80.6923 80.7594 80.8557 80.9722 81.2579 81.4706 81.5988 81.7879 81.8440 81.9533 82.1398 82.2060 82.3237 82.4362 82.5429 82.6969 82.8343 82.8948 82.9798 83.1616 83.2675 83.3719 83.4936 83.5905 83.7209 83.8454 84.0602 84.1291 84.3108 84.5330 84.6510 84.8135 84.8533 84.9515 84.9887 85.1755 85.2503 85.3449 85.4406 85.4998 85.5792 85.8064 85.8313 85.8729 86.0785 86.1648 86.2978 86.4051 86.5729 86.6266 86.7576 86.8493 86.9309 87.0333 87.3259 87.5475 87.6100 87.7909 87.8265 87.9539 88.2340 88.3120 88.4072 88.6633 88.7634 88.8045 88.9578 89.1307 89.2614 89.3289 89.3553 89.4636 89.5539 89.6475 89.8598 89.9526 90.1219 90.1853 90.2648 90.5579 90.6312 90.8528 91.0964 91.2065 91.3579 91.5210 91.7143 91.8403 91.9182 92.1387 92.2904 92.3852 92.4565 92.5701 92.6971 92.8966 92.9635 93.0029 93.1811 93.2199 93.3162 93.4515 93.5557 93.6101 93.7004 93.7152 93.8674 93.9226 93.9755 94.2679 94.2896 94.4492 94.7630 94.7918 94.8751 94.9622 95.0614 95.1845 95.4273 95.5945 95.6951 95.8458 96.0573 96.2479 96.4355 96.4771 96.5623 96.6105 96.8831 96.9602 97.1019 97.2748 97.3463 97.3663 97.5875 97.6372 97.7515 97.8663 98.0759 98.2240 98.3626 98.5173 98.5961 98.6796 98.7152 98.8107 98.8963 99.1729 99.2446 99.4612 99.4818 99.6406 100.0031 100.0741 100.2079 100.3996 100.4350 100.6065 100.7399 100.9636 101.1854 101.2581 101.4437 101.5221 101.5480 101.6393 102.1156 102.3116 102.4624 102.5661 102.5954 102.7820 102.9137 103.3705 103.4558 103.5636 103.8088 104.0136 104.3344 104.6457 104.7326 104.7935 104.8796 104.9533 105.2824 105.3232 105.4091 105.4453 105.5886 105.6286 105.8533 105.9032 106.0348 106.2215 106.2320 106.3517 106.4178 106.6039 106.7055 106.9370 107.0944 107.1717 107.3996 107.4388 107.6657 107.7390 107.9000 108.0282 108.3448 108.5358 108.6177 108.8417 108.9342 109.0394 109.2025 109.3420 109.3743 109.4565 109.4644 109.5979 109.8803 109.9695 110.0926 110.3390 110.4907 110.6370 110.7798 111.0133 111.1932 111.2735 111.4639 111.5090 111.7338 111.9840 112.0651 112.1350 112.4052 112.6401 112.8528 113.0174 113.2339 113.4423 113.5086 113.5942 113.7870 113.8460 114.1562 114.3086 114.4668 114.5671 114.6979 114.7187 114.8116 114.9357 115.1113 115.2250 115.4058 115.6231 115.8259 115.8782 116.1443 116.2145 116.3833 116.4448 116.5933 116.8184 116.9307 117.0263 117.0853 117.1563 117.2260 117.2847 117.3959 117.5302 117.7704 117.9040 117.9778 118.1152 118.1509 118.2469 118.4112 118.5377 118.6831 118.7662 119.0108 119.0568 119.2264 119.3011 119.4382 119.6336 119.7420 119.8653 120.0506 120.1576 120.2351 120.3262 120.4582 120.8480 120.9618 121.1224 121.2671 121.3177 121.5851 121.8515 122.3097 122.5296 122.5652 122.6978 122.9837 123.1679 123.3587 123.4370 123.7150 123.8830 124.3979 124.8196 124.9664 125.1450 125.5828 125.9113 126.0674 126.2406 126.4026 126.4804 126.7251 127.0941 127.5455 127.7460 128.0866 128.5045 128.7089 128.8849 129.0571 129.0834 129.2413 129.3110 129.3264 129.5121 129.6885 129.8838 130.1272 130.2734 130.3491 130.4008 130.7602 130.8400 130.9679 131.1194 131.2167 131.3777 131.4383 131.6644 131.7697 131.9786 132.2350 132.7524 132.8019 132.9522 133.0867 133.4623 133.6216 133.7203 133.9555 134.2450 134.7845 134.8066 135.0519 135.2775 135.5206 135.6426 135.8090 136.0164 136.3542 136.6166 136.8418 137.2526 137.4732 138.0649 138.1467 138.4235 138.5793 138.8968 139.1813 139.4380 139.7431 140.1650 140.3183 140.5298 140.5880 140.9360 141.2202 141.2761 141.6699 142.0535 142.5816 142.9506 143.3186 143.4752 143.9476 144.1933 144.2605 144.3675 144.5259 144.7057 145.0321 145.0831 145.3450 145.5089 145.5465 145.7391 145.9262 145.9725 146.3329 146.4181 146.5758 146.8094 147.0824 147.4785 147.6112 147.8812 147.9694 148.0122 148.2361 148.3519 148.4750 148.7608 148.8504 149.1257 149.4171 149.5784 149.6951 149.9732 150.0701 150.2495 150.3082 150.7179 150.8554 151.2769 151.6076 151.7224 151.8381 152.2536 152.5757 152.9341 153.1096 153.3352 153.6279 153.8203 154.3788 154.4613 154.5159 155.2446 155.4575 155.8152 156.3178 156.5194 156.7543 157.0397 157.2605 157.3160 157.7280 157.8297 158.0030 158.2231 158.7585 159.0086 159.5265 159.6516 159.7910 159.9253 160.4237 161.0277 161.5511 162.1490 162.3423 162.9701 163.3972 164.2048 165.5075 167.1226 167.3378 169.0636 169.9331 171.6990 172.3224 173.0116 173.4151 174.5474 176.7256 177.8230 179.5175 179.9837 180.8752 182.4439 185.4382 186.3547 187.0027 187.5700 189.6734 189.8381 192.3323 192.8929 194.0542 195.4928 196.6491 199.4877 202.3887 205.1532 206.7104 206.8301 618.1411 619.9553 621.6356 628.1345 630.6398 631.3607 632.1863 634.1653 634.3531 635.2927 635.8768 636.8880 636.9400 638.3168 639.8517 642.4858 643.2357 644.7798 647.8671 650.6434 651.1182 657.4334 658.2814 1200.5349 1210.3862 1215.0243</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.262830 -0.398615 -0.299747 0.121481 0.008838 -0.127371 -0.232107 -0.267159 -0.195439 0.362804 -0.032290 -0.209290 -0.237152 0.047342 -0.006833 -0.193624 -0.138602 0.233309 -0.094250 -0.206641 0.253761 -0.167270 -0.216755 -0.110983 -0.087889 -0.149485 0.094801 0.073274 0.088386 0.072924 0.089059 0.085594 0.084094 0.100662 0.079845 0.076983 0.085712 0.083348 0.084213 0.088394 0.082896 0.108524 0.105590 0.120072 0.122564 0.125631 0.125564 0.130015 0.124596 0.124908 0.124858 0.124288</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">8.2628 8.3986 8.2997 5.8785 5.9912 6.1274 6.2321 6.2672 6.1954 5.6372 6.0323 6.2093 6.2372 5.9527 6.0068 6.1936 6.1386 5.7667 6.0942 6.2066 5.7462 6.1673 6.2168 6.1110 6.0879 6.1495 0.9052 0.9267 0.9116 0.9271 0.9109 0.9144 0.9159 0.8993 0.9202 0.9230 0.9143 0.9167 0.9158 0.9116 0.9171 0.8915 0.8944 0.8799 0.8774 0.8744 0.8744 0.8700 0.8754 0.8751 0.8751 0.8757</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.2628 -0.3986 -0.2997 0.1215 0.0088 -0.1274 -0.2321 -0.2672 -0.1954 0.3628 -0.0323 -0.2093 -0.2372 0.0473 -0.0068 -0.1936 -0.1386 0.2333 -0.0942 -0.2066 0.2538 -0.1673 -0.2168 -0.1110 -0.0879 -0.1495 0.0948 0.0733 0.0884 0.0729 0.0891 0.0856 0.0841 0.1007 0.0798 0.0770 0.0857 0.0833 0.0842 0.0884 0.0829 0.1085 0.1056 0.1201 0.1226 0.1256 0.1256 0.1300 0.1246 0.1249 0.1249 0.1243</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1362 2.1030 2.1084 3.7215 3.7815 3.9368 3.9048 3.9100 3.8931 4.2215 3.7756 3.9387 3.9485 3.8714 3.6867 3.9660 3.9571 3.8394 3.9459 4.0350 3.8150 3.9408 4.0393 3.9431 3.9316 3.9664 1.0315 1.0392 1.0053 1.0098 1.0062 1.0036 1.0020 1.0225 1.0176 1.0116 0.9981 0.9984 0.9997 0.9997 1.0128 1.0103 0.9961 1.0139 1.0236 0.9993 1.0123 1.0043 1.0145 1.0002 0.9988 1.0007</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1362 2.1030 2.1084 3.7215 3.7815 3.9368 3.9048 3.9100 3.8931 4.2215 3.7756 3.9387 3.9485 3.8714 3.6867 3.9660 3.9571 3.8394 3.9459 4.0350 3.8150 3.9408 4.0393 3.9431 3.9316 3.9664 1.0315 1.0392 1.0053 1.0098 1.0062 1.0036 1.0020 1.0225 1.0176 1.0116 0.9981 0.9984 0.9997 0.9997 1.0128 1.0103 0.9961 1.0139 1.0236 0.9993 1.0123 1.0043 1.0145 1.0002 0.9988 1.0007</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="54">1.1700 0.8831 1.9387 0.9689 0.9626 0.8812 0.8968 0.9506 0.9478 0.9511 0.9694 0.9950 1.0350 1.0208 0.9934 0.9825 0.9949 0.9925 0.9923 0.9848 1.8673 0.9813 0.9670 0.9645 0.9987 0.9830 0.9848 0.9844 0.9864 1.0025 0.9110 1.0188 0.9952 1.3922 1.3828 1.4072 0.9511 1.4435 0.9713 1.4132 1.4451 0.9777 0.9721 1.3718 1.4135 1.4318 0.9619 1.4456 0.9717 1.4354 0.9728 1.4248 0.9751 0.9782</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023758507</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.871668926375</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-34.50090 33.91775 -0.58315 -8.78444 9.23209 0.44765 -5.45425 5.44970 -0.00455</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.73517</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.86866</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
