<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl Cl O O O 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="46">1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.81668"
                        y3="-1.033375"
                        z3="-1.017532"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.785644"
                        y3="-1.233162"
                        z3="-3.060614"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.1401"
                        y3="2.457859"
                        z3="1.306736"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.522956"
                        y3="2.710487"
                        z3="-0.823366"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.549571"
                        y3="-2.342475"
                        z3="0.255506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.393343"
                        y3="2.700094"
                        z3="0.213311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.050143"
                        y3="1.239989"
                        z3="0.159544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.117566"
                        y3="2.221061"
                        z3="0.862653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.490433"
                        y3="3.099269"
                        z3="1.172883"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.389308"
                        y3="3.524606"
                        z3="-1.05005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.652355"
                        y3="0.567219"
                        z3="-1.087306"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.23344"
                        y3="2.496356"
                        z3="0.323762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.333088"
                        y3="-0.424447"
                        z3="-1.645855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.506664"
                        y3="2.536344"
                        z3="0.915348"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.968699"
                        y3="1.302297"
                        z3="0.188444"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.506418"
                        y3="0.050704"
                        z3="0.581753"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.884317"
                        y3="1.408028"
                        z3="-0.846996"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.954677"
                        y3="-1.087061"
                        z3="-0.074702"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.344095"
                        y3="0.2619"
                        z3="-1.480122"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.881983"
                        y3="-0.986248"
                        z3="-1.105984"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.414629"
                        y3="-2.495909"
                        z3="1.006867"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.167225"
                        y3="-2.333123"
                        z3="0.42085"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.532677"
                        y3="-2.847095"
                        z3="2.341977"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.971781"
                        y3="-2.530545"
                        z3="1.185606"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.385587"
                        y3="-3.045435"
                        z3="3.097398"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.866582"
                        y3="-2.884427"
                        z3="2.524065"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.602232"
                        y3="0.60819"
                        z3="0.846911"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.140528"
                        y3="2.152146"
                        z3="1.943829"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.501897"
                        y3="2.477397"
                        z3="2.069225"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.367831"
                        y3="4.136469"
                        z3="1.489839"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.467761"
                        y3="3.009738"
                        z3="0.695624"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.364003"
                        y3="3.440945"
                        z3="-1.533503"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.22494"
                        y3="4.577499"
                        z3="-0.815925"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.633499"
                        y3="3.22556"
                        z3="-1.768604"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.74557"
                        y3="0.87791"
                        z3="-1.589678"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.687346"
                        y3="3.426355"
                        z3="0.308406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.050706"
                        y3="2.653679"
                        z3="1.853559"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.795604"
                        y3="-0.034482"
                        z3="1.393931"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.228006"
                        y3="2.38226"
                        z3="-1.170692"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.056119"
                        y3="0.343192"
                        z3="-2.290721"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.223703"
                        y3="-1.881841"
                        z3="-1.607542"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.090198"
                        y3="-2.067145"
                        z3="-0.625798"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.514839"
                        y3="-2.969894"
                        z3="2.77952"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.945978"
                        y3="-2.413457"
                        z3="0.72986"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.474803"
                        y3="-3.324199"
                        z3="4.139063"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.758906"
                        y3="-3.042198"
                        z3="3.114899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C21H20Cl2O3">
                  <atomArray count="21 20 2 3" elementType="C H Cl O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1288999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-3.8167,-1.0334,-1.0175;-1.7856,-1.2332,-3.0606;1.1401,2.4579,1.3067;.523,2.7105,-.8234;2.5496,-2.3425,.2555;-2.3933,2.7001,.2133;-2.0501,1.24,.1595;-1.1176,2.2211,.8627;-3.4904,3.0993,1.1729;-2.3893,3.5246,-1.05;-1.6524,.5672,-1.0873;.2334,2.4964,.3238;-2.3331,-.4244,-1.6459;2.5067,2.5363,.9153;2.9687,1.3023,.1884;2.5064,.0507,.5818;3.8843,1.408,-.847;2.9547,-1.0871,-.0747;4.3441,.2619,-1.4801;3.882,-.9862,-1.106;1.4146,-2.4959,1.0069;.1672,-2.3331,.4209;1.5327,-2.8471,2.342;-.9718,-2.5305,1.1856;.3856,-3.0454,3.0974;-.8666,-2.8844,2.5241;-2.6022,.6082,.8469;-1.1405,2.1521,1.9438;-3.5019,2.4774,2.0692;-3.3678,4.1365,1.4898;-4.4678,3.0097,.6956;-3.364,3.4409,-1.5335;-2.2249,4.5775,-.8159;-1.6335,3.2256,-1.7686;-.7456,.8779,-1.5897;2.6873,3.4264,.3084;3.0507,2.6537,1.8536;1.7956,-.0345,1.3939;4.228,2.3823,-1.1707;5.0561,.3432,-2.2907;4.2237,-1.8818,-1.6075;.0902,-2.0671,-.6258;2.5148,-2.9699,2.7795;-1.946,-2.4135,.7299;.4748,-3.3242,4.1391;-1.7589,-3.0422,3.1149;</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">1498</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">204</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1108</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2678.9128228674 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.766e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.434 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">0.222 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.661 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.81667996"
                                 y3="-1.0333749"
                                 z3="-1.01753174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.7856441"
                                 y3="-1.23316159"
                                 z3="-3.06061419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.14010043"
                                 y3="2.45785938"
                                 z3="1.30673586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.52295577"
                                 y3="2.71048668"
                                 z3="-0.82336636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.54957099"
                                 y3="-2.34247509"
                                 z3="0.25550563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.39334298"
                                 y3="2.70009426"
                                 z3="0.21331086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.05014308"
                                 y3="1.23998935"
                                 z3="0.15954365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.11756603"
                                 y3="2.22106137"
                                 z3="0.86265307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.49043285"
                                 y3="3.09926918"
                                 z3="1.1728825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.38930839"
                                 y3="3.52460569"
                                 z3="-1.05004976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.65235465"
                                 y3="0.56721945"
                                 z3="-1.08730606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.23343983"
                                 y3="2.49635623"
                                 z3="0.32376196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.33308769"
                                 y3="-0.42444706"
                                 z3="-1.64585492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.50666403"
                                 y3="2.53634389"
                                 z3="0.91534754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.96869862"
                                 y3="1.30229683"
                                 z3="0.18844442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.50641825"
                                 y3="0.0507041"
                                 z3="0.5817532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.88431739"
                                 y3="1.40802791"
                                 z3="-0.84699628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.95467676"
                                 y3="-1.08706144"
                                 z3="-0.07470242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.34409474"
                                 y3="0.26189988"
                                 z3="-1.48012151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.8819831"
                                 y3="-0.98624798"
                                 z3="-1.10598376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.41462882"
                                 y3="-2.49590912"
                                 z3="1.00686741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.16722484"
                                 y3="-2.33312275"
                                 z3="0.42085029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.53267676"
                                 y3="-2.84709505"
                                 z3="2.34197674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.97178128"
                                 y3="-2.53054502"
                                 z3="1.18560599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.38558724"
                                 y3="-3.04543475"
                                 z3="3.09739845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.86658189"
                                 y3="-2.88442656"
                                 z3="2.52406534">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.60223227"
                                 y3="0.60818989"
                                 z3="0.84691129">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.14052827"
                                 y3="2.15214602"
                                 z3="1.94382926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.50189676"
                                 y3="2.47739748"
                                 z3="2.06922543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.36783139"
                                 y3="4.13646868"
                                 z3="1.48983893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.46776112"
                                 y3="3.00973796"
                                 z3="0.69562361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.36400309"
                                 y3="3.4409451"
                                 z3="-1.53350298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.22493979"
                                 y3="4.57749853"
                                 z3="-0.81592485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.63349902"
                                 y3="3.22555973"
                                 z3="-1.76860356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.74557028"
                                 y3="0.87790998"
                                 z3="-1.58967817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.68734641"
                                 y3="3.42635466"
                                 z3="0.30840582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.05070643"
                                 y3="2.6536789"
                                 z3="1.85355867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.795604"
                                 y3="-0.03448214"
                                 z3="1.39393057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.22800648"
                                 y3="2.3822603"
                                 z3="-1.17069179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.0561188"
                                 y3="0.34319181"
                                 z3="-2.29072132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.22370307"
                                 y3="-1.88184063"
                                 z3="-1.60754235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.09019811"
                                 y3="-2.06714512"
                                 z3="-0.62579772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.51483869"
                                 y3="-2.96989366"
                                 z3="2.77951998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.94597803"
                                 y3="-2.41345695"
                                 z3="0.7298603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.47480324"
                                 y3="-3.32419945"
                                 z3="4.13906337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.75890608"
                                 y3="-3.0421978"
                                 z3="3.11489933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C21H20Cl2O3">
                           <atomArray count="21 20 2 3" elementType="C H Cl O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1288999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-3.8167,-1.0334,-1.0175;-1.7856,-1.2332,-3.0606;1.1401,2.4579,1.3067;.523,2.7105,-.8234;2.5496,-2.3425,.2555;-2.3933,2.7001,.2133;-2.0501,1.24,.1595;-1.1176,2.2211,.8627;-3.4904,3.0993,1.1729;-2.3893,3.5246,-1.05;-1.6524,.5672,-1.0873;.2334,2.4964,.3238;-2.3331,-.4244,-1.6459;2.5067,2.5363,.9153;2.9687,1.3023,.1884;2.5064,.0507,.5818;3.8843,1.408,-.847;2.9547,-1.0871,-.0747;4.3441,.2619,-1.4801;3.882,-.9862,-1.106;1.4146,-2.4959,1.0069;.1672,-2.3331,.4209;1.5327,-2.8471,2.342;-.9718,-2.5305,1.1856;.3856,-3.0454,3.0974;-.8666,-2.8844,2.5241;-2.6022,.6082,.8469;-1.1405,2.1521,1.9438;-3.5019,2.4774,2.0692;-3.3678,4.1365,1.4898;-4.4678,3.0097,.6956;-3.364,3.4409,-1.5335;-2.2249,4.5775,-.8159;-1.6335,3.2256,-1.7686;-.7456,.8779,-1.5897;2.6873,3.4264,.3084;3.0507,2.6537,1.8536;1.7956,-.0345,1.3939;4.228,2.3823,-1.1707;5.0561,.3432,-2.2907;4.2237,-1.8818,-1.6075;.0902,-2.0671,-.6258;2.5148,-2.9699,2.7795;-1.946,-2.4135,.7299;.4748,-3.3242,4.1391;-1.7589,-3.0422,3.1149;</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="Cl"
                        id="a1"
                        x3="-3.81668"
                        y3="-1.033375"
                        z3="-1.017532"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.785644"
                        y3="-1.233162"
                        z3="-3.060614"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.1401"
                        y3="2.457859"
                        z3="1.306736"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.522956"
                        y3="2.710487"
                        z3="-0.823366"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.549571"
                        y3="-2.342475"
                        z3="0.255506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.393343"
                        y3="2.700094"
                        z3="0.213311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.050143"
                        y3="1.239989"
                        z3="0.159544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.117566"
                        y3="2.221061"
                        z3="0.862653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.490433"
                        y3="3.099269"
                        z3="1.172883"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.389308"
                        y3="3.524606"
                        z3="-1.05005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.652355"
                        y3="0.567219"
                        z3="-1.087306"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.23344"
                        y3="2.496356"
                        z3="0.323762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.333088"
                        y3="-0.424447"
                        z3="-1.645855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.506664"
                        y3="2.536344"
                        z3="0.915348"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.968699"
                        y3="1.302297"
                        z3="0.188444"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.506418"
                        y3="0.050704"
                        z3="0.581753"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.884317"
                        y3="1.408028"
                        z3="-0.846996"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.954677"
                        y3="-1.087061"
                        z3="-0.074702"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.344095"
                        y3="0.2619"
                        z3="-1.480122"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.881983"
                        y3="-0.986248"
                        z3="-1.105984"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.414629"
                        y3="-2.495909"
                        z3="1.006867"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.167225"
                        y3="-2.333123"
                        z3="0.42085"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.532677"
                        y3="-2.847095"
                        z3="2.341977"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.971781"
                        y3="-2.530545"
                        z3="1.185606"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.385587"
                        y3="-3.045435"
                        z3="3.097398"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.866582"
                        y3="-2.884427"
                        z3="2.524065"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.602232"
                        y3="0.60819"
                        z3="0.846911"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.140528"
                        y3="2.152146"
                        z3="1.943829"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.501897"
                        y3="2.477397"
                        z3="2.069225"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.367831"
                        y3="4.136469"
                        z3="1.489839"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.467761"
                        y3="3.009738"
                        z3="0.695624"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.364003"
                        y3="3.440945"
                        z3="-1.533503"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.22494"
                        y3="4.577499"
                        z3="-0.815925"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.633499"
                        y3="3.22556"
                        z3="-1.768604"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.74557"
                        y3="0.87791"
                        z3="-1.589678"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.687346"
                        y3="3.426355"
                        z3="0.308406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.050706"
                        y3="2.653679"
                        z3="1.853559"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.795604"
                        y3="-0.034482"
                        z3="1.393931"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.228006"
                        y3="2.38226"
                        z3="-1.170692"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.056119"
                        y3="0.343192"
                        z3="-2.290721"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.223703"
                        y3="-1.881841"
                        z3="-1.607542"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.090198"
                        y3="-2.067145"
                        z3="-0.625798"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.514839"
                        y3="-2.969894"
                        z3="2.77952"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.945978"
                        y3="-2.413457"
                        z3="0.72986"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.474803"
                        y3="-3.324199"
                        z3="4.139063"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.758906"
                        y3="-3.042198"
                        z3="3.114899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C21H20Cl2O3">
                  <atomArray count="21 20 2 3" elementType="C H Cl O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1288999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-3.8167,-1.0334,-1.0175;-1.7856,-1.2332,-3.0606;1.1401,2.4579,1.3067;.523,2.7105,-.8234;2.5496,-2.3425,.2555;-2.3933,2.7001,.2133;-2.0501,1.24,.1595;-1.1176,2.2211,.8627;-3.4904,3.0993,1.1729;-2.3893,3.5246,-1.05;-1.6524,.5672,-1.0873;.2334,2.4964,.3238;-2.3331,-.4244,-1.6459;2.5067,2.5363,.9153;2.9687,1.3023,.1884;2.5064,.0507,.5818;3.8843,1.408,-.847;2.9547,-1.0871,-.0747;4.3441,.2619,-1.4801;3.882,-.9862,-1.106;1.4146,-2.4959,1.0069;.1672,-2.3331,.4209;1.5327,-2.8471,2.342;-.9718,-2.5305,1.1856;.3856,-3.0454,3.0974;-.8666,-2.8844,2.5241;-2.6022,.6082,.8469;-1.1405,2.1521,1.9438;-3.5019,2.4774,2.0692;-3.3678,4.1365,1.4898;-4.4678,3.0097,.6956;-3.364,3.4409,-1.5335;-2.2249,4.5775,-.8159;-1.6335,3.2256,-1.7686;-.7456,.8779,-1.5897;2.6873,3.4264,.3084;3.0507,2.6537,1.8536;1.7956,-.0345,1.3939;4.228,2.3823,-1.1707;5.0561,.3432,-2.2907;4.2237,-1.8818,-1.6075;.0902,-2.0671,-.6258;2.5148,-2.9699,2.7795;-1.946,-2.4135,.7299;.4748,-3.3242,4.1391;-1.7589,-3.0422,3.1149;</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">-1958.42447403</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2678.91282287</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4637.33729690</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8011.07460270</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3373.73730580</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3911.04434140</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1952.61986737</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00297273</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">102.000109344189</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">102.000109344189</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">204.000218688378</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-143.516752702318</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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96.1548 96.4101 96.4965 96.5865 96.7727 96.8693 97.0408 97.2166 97.4751 97.5898 97.7846 97.9629 97.9932 98.2050 98.2959 98.3984 98.5317 98.6987 98.9533 99.0014 99.0851 99.1724 99.3382 99.5931 99.7471 99.8545 100.1456 100.2358 100.4316 100.7124 100.7788 101.0352 101.3064 101.4670 101.6113 101.8135 101.8614 101.9737 102.4381 102.4908 102.5882 102.8800 103.0845 103.2137 103.3091 103.6587 103.7735 103.9086 104.1763 104.4584 104.9030 105.0771 105.1936 105.2192 105.2611 105.3704 105.5810 105.6327 105.6641 105.7897 106.0042 106.0931 106.2994 106.3173 106.5346 106.7165 106.7875 107.0937 107.2018 107.3268 107.4124 107.6123 107.7961 108.1714 108.2733 108.3712 108.4962 108.7099 108.9413 109.1770 109.3351 109.5562 109.6048 110.1020 110.2137 110.3943 110.5974 110.7604 110.9907 111.1040 111.1072 111.2917 111.3148 111.5518 111.9151 112.0930 112.2705 112.4713 112.6395 112.9166 112.9413 113.1564 113.3991 113.7126 113.7449 113.8789 114.0524 114.2301 114.3028 114.4452 114.6565 115.0250 115.2483 115.3322 115.3694 115.6595 115.8452 115.9577 116.1396 116.1595 116.3972 116.6615 116.7784 116.9199 117.1177 117.2523 117.4059 117.5804 117.6308 117.7524 117.8294 118.0497 118.2447 118.3345 118.5144 118.7755 118.8213 118.8771 118.9441 119.3043 119.4669 119.5462 119.6759 119.7792 119.8670 120.0178 120.2162 120.3073 120.4646 120.6937 120.8346 121.3063 121.5823 121.7521 121.8632 121.9913 122.3393 122.4605 122.6684 123.0403 123.1181 123.2308 123.3764 123.7111 123.9459 124.2316 124.5901 124.7178 124.9924 125.2887 125.3731 125.6227 126.5724 126.8613 126.9825 127.2225 127.4679 128.1825 128.6203 128.7899 128.8853 129.1130 129.3043 129.4338 129.5836 129.7478 129.8724 130.0281 130.1482 130.4697 130.5926 130.9166 131.1467 131.2904 131.4559 131.6380 131.8683 132.0851 132.5753 132.6304 132.8214 132.9377 133.1076 133.2680 133.9932 134.0984 134.2182 134.8719 135.1659 135.2032 135.6342 135.6753 135.7554 135.9771 136.1673 136.4780 136.8172 137.1268 137.6027 137.9945 138.1093 138.3364 138.5964 138.7672 138.7951 138.9884 139.8286 140.0447 140.9498 141.0721 141.1975 141.3883 141.5985 142.1037 142.5236 143.1723 143.4256 143.9882 144.3148 144.5048 144.5518 144.8388 145.0978 145.1051 145.3156 145.5912 145.7600 145.9115 146.1384 146.2841 146.6113 146.7571 146.8740 147.5622 147.7886 148.2355 148.5720 148.6688 148.8451 149.0736 149.3187 149.5922 150.0128 150.2417 150.5586 150.6613 150.8380 151.2272 151.4618 151.7239 151.9219 152.4506 152.7954 153.1607 153.5808 153.8325 154.4116 154.6858 154.7845 155.1739 155.8100 156.1287 156.2359 156.6598 157.1381 157.4564 157.6180 158.0284 158.3971 158.8900 159.2196 159.5904 159.8829 160.3871 161.0133 161.3584 162.1302 162.4364 162.6123 164.1754 164.7964 165.7285 166.6136 168.0461 169.5277 171.6732 172.4384 173.1608 174.8460 175.9011 176.6872 177.1381 179.3770 180.3104 182.1884 182.5488 184.9382 186.5070 187.4268 188.1834 189.5858 190.1594 191.4205 192.7236 193.3673 196.6522 197.4698 199.7453 200.8925 205.1669 206.6919 207.5549 221.8374 221.9513 222.9524 223.4220 223.7940 224.5972 226.2027 226.4752 228.4939 229.6555 295.4624 295.7954 296.6464 297.4890 309.2279 314.1220 609.7299 619.9882 620.8887 626.4043 631.0322 631.6133 632.8065 634.0456 634.4345 635.6270 635.9976 636.4697 636.8405 637.0950 638.2558 640.5124 642.6482 647.2669 650.2488 657.5128 658.5422 704.4761 710.6910 1202.1061 1210.5172 1215.8805</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="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl Cl O O O 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="46">-0.055804 -0.044560 -0.277038 -0.382970 -0.300514 0.105664 0.017230 -0.076189 -0.236575 -0.248715 -0.230439 0.325397 0.031682 0.070318 0.047969 -0.228984 -0.186410 0.262088 -0.076499 -0.218404 0.205861 -0.136247 -0.164548 -0.137701 -0.117849 -0.130438 0.078354 0.089004 0.073306 0.092364 0.091830 0.087339 0.088409 0.107771 0.146195 0.102666 0.106982 0.122265 0.101868 0.122421 0.123239 0.132780 0.125519 0.139012 0.126010 0.126345</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl Cl O O O 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="46">17.0558 17.0446 8.2770 8.3830 8.3005 5.8943 5.9828 6.0762 6.2366 6.2487 6.2304 5.6746 5.9683 5.9297 5.9520 6.2290 6.1864 5.7379 6.0765 6.2184 5.7941 6.1362 6.1645 6.1377 6.1178 6.1304 0.9216 0.9110 0.9267 0.9076 0.9082 0.9127 0.9116 0.8922 0.8538 0.8973 0.8930 0.8777 0.8981 0.8776 0.8768 0.8672 0.8745 0.8610 0.8740 0.8737</array>
                     <array dataType="xsd:double" dictRef="o:za" size="46">17.0000 17.0000 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 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="46">-0.0558 -0.0446 -0.2770 -0.3830 -0.3005 0.1057 0.0172 -0.0762 -0.2366 -0.2487 -0.2304 0.3254 0.0317 0.0703 0.0480 -0.2290 -0.1864 0.2621 -0.0765 -0.2184 0.2059 -0.1362 -0.1645 -0.1377 -0.1178 -0.1304 0.0784 0.0890 0.0733 0.0924 0.0918 0.0873 0.0884 0.1078 0.1462 0.1027 0.1070 0.1223 0.1019 0.1224 0.1232 0.1328 0.1255 0.1390 0.1260 0.1263</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">1.2721 1.2593 2.1247 2.0962 2.1151 3.8059 3.8256 3.9152 3.9061 3.9096 3.7993 4.1708 4.1924 3.8581 3.7151 3.9048 4.0400 3.8133 3.9501 4.0473 3.8953 3.9711 4.0007 3.8885 3.9428 3.9736 1.0251 1.0294 1.0083 1.0040 1.0054 1.0026 1.0032 1.0188 1.0283 1.0100 0.9874 1.0304 1.0131 0.9992 1.0146 1.0106 1.0104 1.0189 0.9991 1.0008</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">1.2721 1.2593 2.1247 2.0962 2.1151 3.8059 3.8256 3.9152 3.9061 3.9096 3.7993 4.1708 4.1924 3.8581 3.7151 3.9048 4.0400 3.8133 3.9501 4.0473 3.8953 3.9711 4.0007 3.8885 3.9428 3.9736 1.0251 1.0294 1.0083 1.0040 1.0054 1.0026 1.0032 1.0188 1.0283 1.0100 0.9874 1.0304 1.0131 0.9992 1.0146 1.0106 1.0104 1.0189 0.9991 1.0008</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="46">0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -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="48">1.1723 1.1666 1.1390 0.8892 1.9082 1.0185 0.9066 0.9051 0.9369 0.9444 0.9556 0.8976 0.9829 1.0005 0.9987 1.0278 0.9805 0.9935 0.9945 0.9900 0.9870 0.9830 1.8198 0.9603 0.9192 1.0182 0.9737 1.3568 1.4291 1.3625 0.9533 1.4387 0.9709 1.3926 1.4666 0.9783 0.9739 1.4338 1.4282 1.3971 0.9561 1.4193 0.9758 1.4369 0.9566 1.4408 0.9748 0.9778</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 12 1 12 2 11 2 13 3 11 4 17 4 20 5 6 5 7 5 8 5 9 6 7 6 10 6 26 7 11 7 27 8 28 8 29 8 30 9 31 9 32 9 33 10 12 10 34 13 14 13 35 13 36 14 15 14 16 15 17 15 37 16 18 16 38 17 19 18 19 18 39 19 40 20 21 20 22 21 23 21 41 22 24 22 42 23 25 23 43 24 25 24 44 25 45</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027232972</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1958.451707003377</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">5.91947 -6.07659 -0.15712 18.92067 -18.22358 0.69709 16.07508 -15.03744 1.03763</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.25989</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.20238</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
