<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl F F F F F O O N N N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="45">1 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.810717"
                        y3="-3.462411"
                        z3="1.300314"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.3838"
                        y3="1.793904"
                        z3="0.376352"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.130515"
                        y3="0.241876"
                        z3="1.261302"/>
                  <atom elementType="F"
                        id="a4"
                        x3="5.484833"
                        y3="-0.071012"
                        z3="0.33143"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.252059"
                        y3="-1.387573"
                        z3="1.513169"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.724074"
                        y3="0.579388"
                        z3="2.237599"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.833978"
                        y3="-1.465255"
                        z3="-0.965955"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.747992"
                        y3="-0.454217"
                        z3="0.352418"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.731364"
                        y3="0.000312"
                        z3="-0.154754"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.958011"
                        y3="-0.410703"
                        z3="0.160271"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.050663"
                        y3="1.521745"
                        z3="-0.956492"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-6.826656"
                        y3="1.510907"
                        z3="-0.772284"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.615293"
                        y3="-0.801745"
                        z3="0.189308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.490655"
                        y3="-1.818194"
                        z3="-0.401594"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.599659"
                        y3="-1.023219"
                        z3="-0.729084"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.60185"
                        y3="-2.012893"
                        z3="-1.396517"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.791978"
                        y3="1.175749"
                        z3="-0.824659"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.568934"
                        y3="-1.382885"
                        z3="1.445768"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.512569"
                        y3="-2.411371"
                        z3="0.859023"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.910907"
                        y3="-0.064782"
                        z3="-0.957334"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.658412"
                        y3="1.95959"
                        z3="-1.314817"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.503979"
                        y3="-2.20301"
                        z3="1.775407"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.1881"
                        y3="0.453699"
                        z3="0.443901"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.716836"
                        y3="0.528574"
                        z3="-0.340114"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.535858"
                        y3="2.203048"
                        z3="-0.52556"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.737178"
                        y3="2.506564"
                        z3="-2.594272"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.432252"
                        y3="-0.12626"
                        z3="1.146825"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.495397"
                        y3="2.98649"
                        z3="-1.019808"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.697718"
                        y3="3.279841"
                        z3="-3.085815"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.420148"
                        y3="3.520786"
                        z3="-2.299422"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.193999"
                        y3="0.47811"
                        z3="-0.217308"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.65072"
                        y3="-0.589645"
                        z3="-1.719725"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.789135"
                        y3="-3.075027"
                        z3="-1.559958"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.303464"
                        y3="-1.585717"
                        z3="-2.359113"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.356401"
                        y3="-1.208385"
                        z3="2.165596"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.713815"
                        y3="0.268192"
                        z3="-1.621126"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.990803"
                        y3="0.420392"
                        z3="-1.303449"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.469915"
                        y3="-2.672957"
                        z3="2.748499"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.470261"
                        y3="1.803243"
                        z3="0.47822"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.607407"
                        y3="2.317574"
                        z3="-3.208767"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.358576"
                        y3="3.184431"
                        z3="-0.401245"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.762584"
                        y3="3.694114"
                        z3="-4.083026"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.231358"
                        y3="4.126629"
                        z3="-2.681013"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.321416"
                        y3="2.25886"
                        z3="-1.218588"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.832218"
                        y3="1.56672"
                        z3="-0.731621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
               </bondArray>
               <formula concise="C19H14ClF5N4O2">
                  <atomArray count="19 14 1 5 4 2" elementType="C H Cl F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.67391599999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10,26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.8107,-3.4624,1.3003;3.3838,1.7939,.3764;2.1305,.2419,1.2613;5.4848,-.071,.3314;4.2521,-1.3876,1.5132;4.7241,.5794,2.2376;2.834,-1.4653,-.966;-6.748,-.4542,.3524;-2.7314,.0003,-.1548;-3.958,-.4107,.1603;-4.0507,1.5217,-.9565;-6.8267,1.5109,-.7723;-1.6153,-.8017,.1893;.4907,-1.8182,-.4016;-.5997,-1.0232,-.7291;1.6018,-2.0129,-1.3965;-2.792,1.1757,-.8247;-1.5689,-1.3829,1.4458;.5126,-2.4114,.859;2.9109,-.0648,-.9573;-1.6584,1.9596,-1.3148;-.504,-2.203,1.7754;3.1881,.4537,.4439;-4.7168,.5286,-.3401;-.5359,2.203,-.5256;-1.7372,2.5066,-2.5943;4.4323,-.1263,1.1468;.4954,2.9865,-1.0198;-.6977,3.2798,-3.0858;.4201,3.5208,-2.2994;-6.194,.4781,-.2173;-.6507,-.5896,-1.7197;1.7891,-3.075,-1.56;1.3035,-1.5857,-2.3591;-2.3564,-1.2084,2.1656;3.7138,.2682,-1.6211;1.9908,.4204,-1.3034;-.4699,-2.673,2.7485;-.4703,1.8032,.4782;-2.6074,2.3176,-3.2088;1.3586,3.1844,-.4012;-.7626,3.6941,-4.083;1.2314,4.1266,-2.681;-6.3214,2.2589,-1.2186;-7.8322,1.5667,-.7316;</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">1675</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">234</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1168</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3430.8480979057 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">4.875e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.481 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">0.231 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.718 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="1.81071702"
                                 y3="-3.46241145"
                                 z3="1.30031406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.38379978"
                                 y3="1.79390366"
                                 z3="0.37635189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.13051519"
                                 y3="0.24187563"
                                 z3="1.26130247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.48483325"
                                 y3="-0.07101223"
                                 z3="0.3314296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.25205867"
                                 y3="-1.38757314"
                                 z3="1.51316856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.7240745"
                                 y3="0.57938819"
                                 z3="2.23759866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.83397766"
                                 y3="-1.4652551"
                                 z3="-0.96595452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.74799238"
                                 y3="-0.45421733"
                                 z3="0.35241781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.7313637"
                                 y3="0.00031234"
                                 z3="-0.15475392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.95801134"
                                 y3="-0.41070298"
                                 z3="0.16027137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.05066318"
                                 y3="1.52174496"
                                 z3="-0.95649183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-6.82665584"
                                 y3="1.51090727"
                                 z3="-0.7722837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.6152929"
                                 y3="-0.80174483"
                                 z3="0.18930835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.4906547"
                                 y3="-1.81819445"
                                 z3="-0.40159433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.59965883"
                                 y3="-1.02321866"
                                 z3="-0.72908428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.60184952"
                                 y3="-2.01289275"
                                 z3="-1.39651711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.79197784"
                                 y3="1.17574895"
                                 z3="-0.8246593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.56893404"
                                 y3="-1.38288549"
                                 z3="1.44576841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.51256876"
                                 y3="-2.411371"
                                 z3="0.8590233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.91090749"
                                 y3="-0.06478214"
                                 z3="-0.95733408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.65841226"
                                 y3="1.95959031"
                                 z3="-1.31481684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.50397923"
                                 y3="-2.20300965"
                                 z3="1.7754071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.18810028"
                                 y3="0.45369866"
                                 z3="0.44390074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.71683583"
                                 y3="0.52857444"
                                 z3="-0.34011381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.53585837"
                                 y3="2.20304793"
                                 z3="-0.52555996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.73717823"
                                 y3="2.50656428"
                                 z3="-2.59427241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.4322515"
                                 y3="-0.12626001"
                                 z3="1.14682452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.49539682"
                                 y3="2.98648993"
                                 z3="-1.01980847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.69771795"
                                 y3="3.27984073"
                                 z3="-3.08581549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.42014804"
                                 y3="3.52078639"
                                 z3="-2.29942208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.19399887"
                                 y3="0.47811047"
                                 z3="-0.21730817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.65071977"
                                 y3="-0.58964512"
                                 z3="-1.719725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.78913482"
                                 y3="-3.07502663"
                                 z3="-1.55995776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.30346435"
                                 y3="-1.58571721"
                                 z3="-2.35911322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.35640117"
                                 y3="-1.20838532"
                                 z3="2.16559595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.71381541"
                                 y3="0.26819244"
                                 z3="-1.62112575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.99080272"
                                 y3="0.42039224"
                                 z3="-1.30344911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.46991479"
                                 y3="-2.67295682"
                                 z3="2.74849856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.47026059"
                                 y3="1.80324319"
                                 z3="0.47822005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.60740674"
                                 y3="2.31757426"
                                 z3="-3.20876711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.35857635"
                                 y3="3.18443136"
                                 z3="-0.4012445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.76258387"
                                 y3="3.69411367"
                                 z3="-4.08302587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.23135811"
                                 y3="4.12662865"
                                 z3="-2.68101277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.32141647"
                                 y3="2.25886024"
                                 z3="-1.21858839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.8322181"
                                 y3="1.56672012"
                                 z3="-0.73162062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H14ClF5N4O2">
                           <atomArray count="19 14 1 5 4 2" elementType="C H Cl F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.67391599999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10,26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.8107,-3.4624,1.3003;3.3838,1.7939,.3764;2.1305,.2419,1.2613;5.4848,-.071,.3314;4.2521,-1.3876,1.5132;4.7241,.5794,2.2376;2.834,-1.4653,-.966;-6.748,-.4542,.3524;-2.7314,.0003,-.1548;-3.958,-.4107,.1603;-4.0507,1.5217,-.9565;-6.8267,1.5109,-.7723;-1.6153,-.8017,.1893;.4907,-1.8182,-.4016;-.5997,-1.0232,-.7291;1.6018,-2.0129,-1.3965;-2.792,1.1757,-.8247;-1.5689,-1.3829,1.4458;.5126,-2.4114,.859;2.9109,-.0648,-.9573;-1.6584,1.9596,-1.3148;-.504,-2.203,1.7754;3.1881,.4537,.4439;-4.7168,.5286,-.3401;-.5359,2.203,-.5256;-1.7372,2.5066,-2.5943;4.4323,-.1263,1.1468;.4954,2.9865,-1.0198;-.6977,3.2798,-3.0858;.4201,3.5208,-2.2994;-6.194,.4781,-.2173;-.6507,-.5896,-1.7197;1.7891,-3.075,-1.56;1.3035,-1.5857,-2.3591;-2.3564,-1.2084,2.1656;3.7138,.2682,-1.6211;1.9908,.4204,-1.3034;-.4699,-2.673,2.7485;-.4703,1.8032,.4782;-2.6074,2.3176,-3.2088;1.3586,3.1844,-.4012;-.7626,3.6941,-4.083;1.2314,4.1266,-2.681;-6.3214,2.2589,-1.2186;-7.8322,1.5667,-.7316;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</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="1.810717"
                        y3="-3.462411"
                        z3="1.300314"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.3838"
                        y3="1.793904"
                        z3="0.376352"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.130515"
                        y3="0.241876"
                        z3="1.261302"/>
                  <atom elementType="F"
                        id="a4"
                        x3="5.484833"
                        y3="-0.071012"
                        z3="0.33143"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.252059"
                        y3="-1.387573"
                        z3="1.513169"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.724074"
                        y3="0.579388"
                        z3="2.237599"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.833978"
                        y3="-1.465255"
                        z3="-0.965955"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.747992"
                        y3="-0.454217"
                        z3="0.352418"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.731364"
                        y3="0.000312"
                        z3="-0.154754"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.958011"
                        y3="-0.410703"
                        z3="0.160271"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.050663"
                        y3="1.521745"
                        z3="-0.956492"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-6.826656"
                        y3="1.510907"
                        z3="-0.772284"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.615293"
                        y3="-0.801745"
                        z3="0.189308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.490655"
                        y3="-1.818194"
                        z3="-0.401594"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.599659"
                        y3="-1.023219"
                        z3="-0.729084"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.60185"
                        y3="-2.012893"
                        z3="-1.396517"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.791978"
                        y3="1.175749"
                        z3="-0.824659"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.568934"
                        y3="-1.382885"
                        z3="1.445768"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.512569"
                        y3="-2.411371"
                        z3="0.859023"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.910907"
                        y3="-0.064782"
                        z3="-0.957334"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.658412"
                        y3="1.95959"
                        z3="-1.314817"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.503979"
                        y3="-2.20301"
                        z3="1.775407"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.1881"
                        y3="0.453699"
                        z3="0.443901"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.716836"
                        y3="0.528574"
                        z3="-0.340114"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.535858"
                        y3="2.203048"
                        z3="-0.52556"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.737178"
                        y3="2.506564"
                        z3="-2.594272"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.432252"
                        y3="-0.12626"
                        z3="1.146825"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.495397"
                        y3="2.98649"
                        z3="-1.019808"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.697718"
                        y3="3.279841"
                        z3="-3.085815"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.420148"
                        y3="3.520786"
                        z3="-2.299422"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.193999"
                        y3="0.47811"
                        z3="-0.217308"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.65072"
                        y3="-0.589645"
                        z3="-1.719725"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.789135"
                        y3="-3.075027"
                        z3="-1.559958"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.303464"
                        y3="-1.585717"
                        z3="-2.359113"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.356401"
                        y3="-1.208385"
                        z3="2.165596"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.713815"
                        y3="0.268192"
                        z3="-1.621126"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.990803"
                        y3="0.420392"
                        z3="-1.303449"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.469915"
                        y3="-2.672957"
                        z3="2.748499"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.470261"
                        y3="1.803243"
                        z3="0.47822"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.607407"
                        y3="2.317574"
                        z3="-3.208767"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.358576"
                        y3="3.184431"
                        z3="-0.401245"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.762584"
                        y3="3.694114"
                        z3="-4.083026"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.231358"
                        y3="4.126629"
                        z3="-2.681013"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.321416"
                        y3="2.25886"
                        z3="-1.218588"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.832218"
                        y3="1.56672"
                        z3="-0.731621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
               </bondArray>
               <formula concise="C19H14ClF5N4O2">
                  <atomArray count="19 14 1 5 4 2" elementType="C H Cl F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.67391599999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10,26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.8107,-3.4624,1.3003;3.3838,1.7939,.3764;2.1305,.2419,1.2613;5.4848,-.071,.3314;4.2521,-1.3876,1.5132;4.7241,.5794,2.2376;2.834,-1.4653,-.966;-6.748,-.4542,.3524;-2.7314,.0003,-.1548;-3.958,-.4107,.1603;-4.0507,1.5217,-.9565;-6.8267,1.5109,-.7723;-1.6153,-.8017,.1893;.4907,-1.8182,-.4016;-.5997,-1.0232,-.7291;1.6018,-2.0129,-1.3965;-2.792,1.1757,-.8247;-1.5689,-1.3829,1.4458;.5126,-2.4114,.859;2.9109,-.0648,-.9573;-1.6584,1.9596,-1.3148;-.504,-2.203,1.7754;3.1881,.4537,.4439;-4.7168,.5286,-.3401;-.5359,2.203,-.5256;-1.7372,2.5066,-2.5943;4.4323,-.1263,1.1468;.4954,2.9865,-1.0198;-.6977,3.2798,-3.0858;.4201,3.5208,-2.2994;-6.194,.4781,-.2173;-.6507,-.5896,-1.7197;1.7891,-3.075,-1.56;1.3035,-1.5857,-2.3591;-2.3564,-1.2084,2.1656;3.7138,.2682,-1.6211;1.9908,.4204,-1.3034;-.4699,-2.673,2.7485;-.4703,1.8032,.4782;-2.6074,2.3176,-3.2088;1.3586,3.1844,-.4012;-.7626,3.6941,-4.083;1.2314,4.1266,-2.681;-6.3214,2.2589,-1.2186;-7.8322,1.5667,-.7316;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">Cl F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.3800 1.7300 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2573</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2845.8348</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1501.2210</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2061.56663568</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3430.84809791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5492.41473359</scalar>
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51.7524 51.9493 52.1036 52.2312 52.3204 52.6238 52.7478 52.8897 53.1533 53.5278 53.5914 53.7617 53.8169 53.8759 54.1044 54.3262 54.5163 54.5510 54.7875 55.0740 55.2529 55.3583 55.5250 55.6109 55.9000 55.9915 56.2157 56.4451 56.5569 56.9154 57.0225 57.0893 57.2949 57.5427 57.6777 57.9627 58.0429 58.2432 58.2788 58.4366 58.6594 58.8772 59.0580 59.2374 59.4829 59.5794 59.8081 60.0974 60.3058 60.5439 60.7144 60.9344 61.1732 61.4892 61.5535 61.7054 61.9382 62.1991 62.2406 62.2837 62.3770 62.5027 62.8057 62.9434 63.0524 63.3281 63.6605 63.9263 64.0983 64.4689 64.6456 64.9659 64.9800 65.0555 65.1494 65.3479 65.4636 65.5973 65.7273 65.9248 66.3569 66.5354 66.6965 66.9498 67.0286 67.1957 67.3165 67.3273 67.8059 68.1337 68.2657 68.3223 68.5597 68.6521 68.7618 68.9207 69.0167 69.4630 69.5094 69.7032 69.8703 70.4591 70.6501 70.9915 71.2311 71.5888 71.5952 72.0679 72.3384 72.4550 72.6054 72.8706 73.0337 73.6519 74.1140 74.3138 74.6143 74.6503 75.0565 75.2838 75.5285 75.8171 75.8678 76.1381 76.1517 76.3993 76.5977 76.6759 76.9731 77.2019 77.3853 77.5143 77.6734 77.8476 78.1528 78.1845 78.4484 78.5810 78.6832 78.8790 79.0265 79.2276 79.3013 79.5444 79.7192 79.7690 79.8795 80.0444 80.1450 80.2959 80.6756 80.8823 80.9927 81.1583 81.3766 81.4995 81.6601 81.9714 82.1411 82.2779 82.3001 82.4647 82.5570 82.8815 82.9267 83.1400 83.2503 83.2950 83.5101 83.5418 83.8012 83.9201 83.9472 84.1194 84.1564 84.3652 84.4664 84.6196 84.6414 84.8152 84.9278 85.1480 85.2017 85.2593 85.4807 85.5213 85.6506 85.9180 85.9733 86.1142 86.2443 86.2626 86.3833 86.5905 86.7789 86.8483 87.0779 87.1998 87.2124 87.4278 87.5173 87.6612 87.7605 87.9024 87.9611 87.9897 88.2230 88.3840 88.5428 88.6844 88.8745 88.9952 89.1264 89.2350 89.2917 89.3827 89.6891 89.8553 89.9657 90.1059 90.2555 90.4034 90.4232 90.7008 90.8645 91.0187 91.1595 91.2130 91.3050 91.4491 91.5904 91.8256 91.9468 91.9786 92.1847 92.2229 92.5152 92.5558 92.7544 92.7897 92.8317 93.0102 93.1510 93.3154 93.3668 93.4075 93.6116 93.8182 93.9260 94.1431 94.3227 94.3463 94.5506 94.6579 94.8998 94.9442 95.1082 95.4079 95.5741 95.7595 95.8518 96.0136 96.0783 96.2589 96.4290 96.6612 96.7066 96.7693 96.9569 97.1044 97.2641 97.5468 97.6548 97.7489 97.8793 97.9969 98.1228 98.2303 98.3643 98.4655 98.7227 98.9749 99.1749 99.2341 99.5502 99.6188 99.7414 99.8027 100.0577 100.2859 100.3382 100.6543 100.6865 100.7918 101.2424 101.4206 101.7360 102.0168 102.2082 102.3583 102.5399 102.6744 102.7551 102.9198 103.1295 103.3339 103.5339 103.7622 103.9015 104.0094 104.1336 104.4297 104.5699 104.6425 104.8189 104.9328 105.1508 105.4710 105.5750 105.6476 105.7656 105.9284 106.0773 106.2047 106.2954 106.4580 106.7058 106.7345 106.8401 106.9835 107.1421 107.2108 107.6181 107.8178 107.8762 107.9606 108.1965 108.3040 108.5144 108.6103 108.8167 108.8475 108.8788 109.0509 109.2024 109.4476 109.5339 109.7855 110.0339 110.1609 110.2819 110.6610 110.7519 110.8693 110.9422 111.2010 111.2076 111.4876 111.6455 111.8080 111.8847 112.2236 112.6856 112.8004 113.1691 113.3292 113.3991 113.4507 113.7429 113.8979 114.0528 114.2698 114.3808 114.7584 114.8193 114.9806 115.1075 115.2324 115.3772 115.4620 115.9875 116.1332 116.1801 116.2336 116.3155 116.4249 116.9257 117.0877 117.2338 117.3886 117.4810 117.6426 117.8770 118.1013 118.2366 118.3257 118.6100 118.8224 118.9806 119.2090 119.3081 119.3806 119.4747 119.6430 119.8823 120.1453 120.2578 120.3369 120.6240 120.7354 121.1231 121.2278 121.2887 121.6648 121.9416 122.2544 122.3250 123.0788 123.1334 123.1596 123.4654 123.7509 124.2092 124.3232 124.7810 125.0559 125.1077 125.5889 126.0277 126.3007 126.5563 126.8506 127.1227 127.4078 127.7940 128.3079 128.6751 128.8445 129.1996 129.6876 129.8008 129.9109 130.2370 130.5116 130.6680 130.7186 130.8230 131.1177 131.1732 131.7150 131.8351 132.2960 132.5010 132.7192 132.9077 133.0789 133.3064 133.4032 133.5678 133.8049 134.0584 134.1698 134.2644 134.5309 135.0862 135.3914 135.5895 135.8140 136.0924 136.4632 136.9017 137.2719 137.3922 137.8188 137.9234 138.0198 138.3393 138.6140 138.6786 139.0263 139.5204 139.8110 139.9350 140.1240 140.7253 140.8447 141.2670 141.9981 142.0923 142.1540 142.5860 142.8228 143.0076 143.3544 144.0672 144.1697 144.4440 144.5177 145.0004 145.1812 145.3246 145.6644 145.8499 146.3237 146.4683 146.9701 147.2752 147.5497 147.6537 147.9917 148.2343 148.5240 148.6569 148.7243 148.9726 149.2293 149.4147 149.6703 150.1743 150.5140 150.5523 151.0719 151.5997 151.7725 152.1667 152.5348 152.8338 152.8566 152.9871 153.4908 153.7076 153.8231 154.7042 154.9739 155.2497 155.4040 156.1752 156.3102 156.7031 157.1919 157.5595 158.0383 158.2427 158.4584 158.7835 159.3576 159.9234 159.9610 160.3085 160.5696 161.8415 162.2797 163.9997 164.6932 165.0498 165.8364 166.2589 166.8069 167.8714 168.6455 168.6901 169.1459 170.5974 170.8883 171.8417 172.6343 174.6033 174.9645 176.4362 177.4648 177.6586 180.4533 180.6133 183.1842 183.5153 184.4574 186.4042 187.0674 187.2352 188.2011 188.2359 188.2737 188.3445 188.3894 188.4853 188.5311 188.6166 188.6423 188.8119 189.1348 189.2828 189.3548 189.4714 189.6795 190.1261 191.7338 192.3870 192.8197 192.8302 193.2657 193.5773 194.3131 195.0001 195.0958 195.4648 196.1492 196.4823 197.2686 199.2043 199.8388 201.2458 201.8476 202.0509 202.4095 203.3708 203.7376 204.2675 204.7629 207.0654 208.6637 209.7876 210.0911 222.4904 224.1237 224.5954 227.6871 227.8762 228.0216 228.4019 228.9566 230.3942 230.5389 231.7752 232.7447 233.1223 234.1151 235.3504 238.6140 239.8235 240.7716 242.3244 243.7648 244.2143 245.3657 246.4804 247.0457 247.1679 248.3886 248.9160 249.4491 250.6582 250.9488 296.2552 298.9966 313.4868 615.8345 620.1718 623.0577 624.3092 628.6607 632.4457 633.3051 634.6371 635.1320 635.7673 636.4104 637.2604 637.7999 640.1325 641.1584 641.3453 648.2868 654.1335 660.5174 716.5975 882.1900 888.7052 895.5094 904.2154 1198.8706 1209.8805 1558.1808 1559.1982 1561.1117 1565.2784 1567.8162</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="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl F F F F F O O N N N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="45">-0.076662 -0.193505 -0.192395 -0.164651 -0.152271 -0.162664 -0.359712 -0.531134 0.169220 -0.308086 -0.418639 -0.217108 0.068420 -0.004460 -0.135901 0.024167 0.490924 -0.183893 0.029752 -0.042996 -0.162062 -0.117910 0.339738 0.268717 -0.166220 -0.169669 0.470575 -0.235290 -0.203856 -0.083566 0.258639 0.165523 0.124620 0.112922 0.150659 0.146184 0.127941 0.143240 0.157313 0.144195 0.165513 0.159065 0.164227 0.201691 0.199403</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl F F F F F O O N N N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="45">17.0767 9.1935 9.1924 9.1647 9.1523 9.1627 8.3597 8.5311 6.8308 7.3081 7.4186 7.2171 5.9316 6.0045 6.1359 5.9758 5.5091 6.1839 5.9702 6.0430 6.1621 6.1179 5.6603 5.7313 6.1662 6.1697 5.5294 6.2353 6.2039 6.0836 5.7414 0.8345 0.8754 0.8871 0.8493 0.8538 0.8721 0.8568 0.8427 0.8558 0.8345 0.8409 0.8358 0.7983 0.8006</array>
                     <array dataType="xsd:double" dictRef="o:za" size="45">17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="45">-0.0767 -0.1935 -0.1924 -0.1647 -0.1523 -0.1627 -0.3597 -0.5311 0.1692 -0.3081 -0.4186 -0.2171 0.0684 -0.0045 -0.1359 0.0242 0.4909 -0.1839 0.0298 -0.0430 -0.1621 -0.1179 0.3397 0.2687 -0.1662 -0.1697 0.4706 -0.2353 -0.2039 -0.0836 0.2586 0.1655 0.1246 0.1129 0.1507 0.1462 0.1279 0.1432 0.1573 0.1442 0.1655 0.1591 0.1642 0.2017 0.1994</array>
                     <array dataType="xsd:double" dictRef="o:va" size="45">1.2493 1.1113 1.1010 1.1504 1.1615 1.1506 1.9569 1.9809 3.4012 2.9794 3.0437 3.2348 3.7019 3.5645 3.8871 3.8928 3.6001 4.0512 3.8744 3.9841 3.4893 4.0267 4.0983 3.7497 3.8440 3.9647 4.4699 3.9051 3.9712 3.8477 4.3827 0.9872 0.9931 0.9983 1.0151 1.0058 0.9904 1.0067 1.0083 1.0198 1.0065 0.9936 0.9872 1.0123 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="45">1.2493 1.1113 1.1010 1.1504 1.1615 1.1506 1.9569 1.9809 3.4012 2.9794 3.0437 3.2348 3.7019 3.5645 3.8871 3.8928 3.6001 4.0512 3.8744 3.9841 3.4893 4.0267 4.0983 3.7497 3.8440 3.9647 4.4699 3.9051 3.9712 3.8477 4.3827 0.9872 0.9931 0.9983 1.0151 1.0058 0.9904 1.0067 1.0083 1.0198 1.0065 0.9936 0.9872 1.0123 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="45">0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -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="47">1.0781 1.0537 1.0499 1.1312 1.1561 1.1367 0.9482 0.9733 1.9608 1.0755 0.9526 1.3000 1.6374 1.5567 1.3062 1.3941 0.9438 0.9436 1.3382 1.3841 1.3647 0.8964 1.2904 0.9863 0.9867 1.0213 0.7680 1.4664 0.9783 1.4086 0.9693 0.9581 0.9901 1.3009 1.3860 0.9775 0.9653 0.9014 1.4393 0.9978 1.4697 0.9879 1.3925 0.9859 1.4089 0.9866 0.9783</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="47">0 18 1 22 2 22 3 26 4 26 5 26 6 15 6 19 7 30 8 9 8 12 8 16 9 23 10 16 10 23 11 30 11 43 11 44 12 14 12 17 13 14 13 15 13 18 14 31 15 32 15 33 16 20 17 21 17 34 18 21 19 22 19 35 19 36 20 24 20 25 21 37 22 26 23 30 24 27 24 38 25 28 25 39 27 29 27 40 28 29 28 41 29 42</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026922690</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2061.593558369821</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-30.89637 32.13539 1.23902 13.37525 -11.18433 2.19092 -21.39631 18.80441 -2.59191</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.61293</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.18334</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
