<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.914832"
                        y3="-2.282777"
                        z3="-1.026382"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.731669"
                        y3="3.061419"
                        z3="0.69958"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.542853"
                        y3="2.388672"
                        z3="-1.447181"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.487671"
                        y3="-1.305586"
                        z3="0.433813"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.604287"
                        y3="1.121897"
                        z3="0.119869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.080091"
                        y3="0.088546"
                        z3="-0.766801"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.616087"
                        y3="0.043723"
                        z3="-0.83398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.486547"
                        y3="-1.284643"
                        z3="-0.449081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.258616"
                        y3="-2.491394"
                        z3="0.821577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.161582"
                        y3="1.354071"
                        z3="-1.386549"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.255115"
                        y3="-0.295344"
                        z3="0.508251"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.693098"
                        y3="-2.405046"
                        z3="0.349896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.174374"
                        y3="-2.695913"
                        z3="2.328971"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.93299"
                        y3="2.213171"
                        z3="-0.306905"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.526916"
                        y3="-1.367688"
                        z3="0.764854"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.22255"
                        y3="-3.376522"
                        z3="-0.489169"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.383982"
                        y3="-2.285892"
                        z3="-0.490218"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.847172"
                        y3="-1.309714"
                        z3="0.350045"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.548873"
                        y3="-3.319371"
                        z3="-0.900713"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.067673"
                        y3="4.318171"
                        z3="0.434163"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.809018"
                        y3="-2.203925"
                        z3="-0.94939"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.049736"
                        y3="5.315902"
                        z3="-0.145921"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.503054"
                        y3="4.778553"
                        z3="1.757351"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.712632"
                        y3="0.325136"
                        z3="-1.769153"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.871417"
                        y3="-0.746942"
                        z3="-1.542607"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.211578"
                        y3="-3.341874"
                        z3="0.329115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.720247"
                        y3="1.594258"
                        z3="-2.355454"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.241722"
                        y3="1.287728"
                        z3="-1.523529"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.970726"
                        y3="2.192466"
                        z3="-0.713934"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.079682"
                        y3="0.481646"
                        z3="1.25585"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.892128"
                        y3="-1.240221"
                        z3="0.916724"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.33632"
                        y3="-0.386766"
                        z3="0.39757"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.192879"
                        y3="-0.425161"
                        z3="0.831584"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.960236"
                        y3="1.13396"
                        z3="1.06584"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.732033"
                        y3="-3.584952"
                        z3="2.622702"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.861038"
                        y3="-2.82713"
                        z3="2.644153"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.589715"
                        y3="-1.844485"
                        z3="2.87069"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.149601"
                        y3="-0.593483"
                        z3="1.424425"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.596024"
                        y3="-4.195064"
                        z3="-0.824211"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.474308"
                        y3="-0.493438"
                        z3="0.689451"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.936518"
                        y3="-4.094885"
                        z3="-1.550944"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.750072"
                        y3="4.14591"
                        z3="-0.268804"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.917181"
                        y3="-1.494135"
                        z3="-1.772196"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.173027"
                        y3="-3.168057"
                        z3="-1.302464"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.468281"
                        y3="-1.86665"
                        z3="-0.149394"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.465585"
                        y3="4.982353"
                        z3="-1.096337"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.541025"
                        y3="6.263423"
                        z3="-0.325542"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.872441"
                        y3="5.504174"
                        z3="0.545622"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.202347"
                        y3="4.050482"
                        z3="2.16905"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.046065"
                        y3="5.711928"
                        z3="1.610413"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.282507"
                        y3="4.961488"
                        z3="2.492128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
               </bondArray>
               <formula concise="C18H28N2O3">
                  <atomArray count="18 28 2 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.20419999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.9148,-2.2828,-1.0264;.7317,3.0614,.6996;.5429,2.3887,-1.4472;.4877,-1.3056,.4338;1.6043,1.1219,.1199;2.0801,.0885,-.7668;3.6161,.0437,-.834;1.4865,-1.2846,-.4491;-.2586,-2.4914,.8216;4.1616,1.3541,-1.3865;4.2551,-.2953,.5083;-1.6931,-2.405,.3499;-.1744,-2.6959,2.329;.933,2.2132,-.3069;-2.5269,-1.3677,.7649;-2.2226,-3.3765,-.4892;-4.384,-2.2859,-.4902;-3.8472,-1.3097,.35;-3.5489,-3.3194,-.9007;.0677,4.3182,.4342;-5.809,-2.2039,-.9494;1.0497,5.3159,-.1459;-.5031,4.7786,1.7574;1.7126,.3251,-1.7692;3.8714,-.7469,-1.5426;.2116,-3.3419,.3291;3.7202,1.5943,-2.3555;5.2417,1.2877,-1.5235;3.9707,2.1925,-.7139;4.0797,.4816,1.2558;3.8921,-1.2402,.9167;5.3363,-.3868,.3976;.1929,-.4252,.8316;1.9602,1.134,1.0658;-.732,-3.585,2.6227;.861,-2.8271,2.6442;-.5897,-1.8445,2.8707;-2.1496,-.5935,1.4244;-1.596,-4.1951,-.8242;-4.4743,-.4934,.6895;-3.9365,-4.0949,-1.5509;-.7501,4.1459,-.2688;-5.9172,-1.4941,-1.7722;-6.173,-3.1681,-1.3025;-6.4683,-1.8666,-.1494;1.4656,4.9824,-1.0963;.541,6.2634,-.3255;1.8724,5.5042,.5456;-1.2023,4.0505,2.169;-1.0461,5.7119,1.6104;.2825,4.9615,2.4921;</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">1435</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">174</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1105</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1994.2854118741 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.552e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.415 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">0.205 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.625 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.91483172"
                                 y3="-2.28277711"
                                 z3="-1.0263822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.7316691"
                                 y3="3.06141883"
                                 z3="0.69957996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.54285265"
                                 y3="2.38867163"
                                 z3="-1.44718118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.48767131"
                                 y3="-1.30558567"
                                 z3="0.43381252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.60428674"
                                 y3="1.12189743"
                                 z3="0.11986851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.08009057"
                                 y3="0.0885456"
                                 z3="-0.76680074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.61608651"
                                 y3="0.04372273"
                                 z3="-0.83397987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.48654698"
                                 y3="-1.28464348"
                                 z3="-0.44908069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.25861594"
                                 y3="-2.4913943"
                                 z3="0.82157675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.16158223"
                                 y3="1.35407104"
                                 z3="-1.38654885">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.25511511"
                                 y3="-0.29534383"
                                 z3="0.50825068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.69309783"
                                 y3="-2.40504634"
                                 z3="0.34989557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.17437407"
                                 y3="-2.69591276"
                                 z3="2.32897059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9329896"
                                 y3="2.2131713"
                                 z3="-0.30690503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.52691638"
                                 y3="-1.3676885"
                                 z3="0.76485433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.22255016"
                                 y3="-3.37652215"
                                 z3="-0.48916918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.38398155"
                                 y3="-2.2858918"
                                 z3="-0.49021759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.84717239"
                                 y3="-1.30971388"
                                 z3="0.3500453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.54887257"
                                 y3="-3.31937085"
                                 z3="-0.90071301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.06767345"
                                 y3="4.31817081"
                                 z3="0.43416281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.80901779"
                                 y3="-2.20392531"
                                 z3="-0.94939007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.04973566"
                                 y3="5.31590155"
                                 z3="-0.14592093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.50305352"
                                 y3="4.77855308"
                                 z3="1.75735088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.7126322"
                                 y3="0.32513592"
                                 z3="-1.76915343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.87141683"
                                 y3="-0.74694211"
                                 z3="-1.54260728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.21157789"
                                 y3="-3.34187394"
                                 z3="0.32911542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.72024685"
                                 y3="1.59425809"
                                 z3="-2.35545422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.24172187"
                                 y3="1.28772845"
                                 z3="-1.52352924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.97072592"
                                 y3="2.19246583"
                                 z3="-0.71393408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.07968222"
                                 y3="0.48164632"
                                 z3="1.25584987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.89212783"
                                 y3="-1.24022129"
                                 z3="0.91672414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.33632015"
                                 y3="-0.38676575"
                                 z3="0.39757033">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.19287915"
                                 y3="-0.42516098"
                                 z3="0.8315836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.96023575"
                                 y3="1.13395973"
                                 z3="1.06583987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.73203301"
                                 y3="-3.58495178"
                                 z3="2.62270177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.86103832"
                                 y3="-2.82713035"
                                 z3="2.64415296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.58971484"
                                 y3="-1.84448451"
                                 z3="2.87068997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.14960056"
                                 y3="-0.59348312"
                                 z3="1.42442467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.59602424"
                                 y3="-4.19506411"
                                 z3="-0.82421142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.47430764"
                                 y3="-0.49343849"
                                 z3="0.68945069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.9365176"
                                 y3="-4.09488501"
                                 z3="-1.55094401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.75007201"
                                 y3="4.14590989"
                                 z3="-0.26880398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.91718081"
                                 y3="-1.49413505"
                                 z3="-1.77219556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.17302698"
                                 y3="-3.16805744"
                                 z3="-1.30246441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.46828123"
                                 y3="-1.86665022"
                                 z3="-0.14939428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.46558536"
                                 y3="4.98235302"
                                 z3="-1.09633653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.54102488"
                                 y3="6.26342305"
                                 z3="-0.32554218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.87244054"
                                 y3="5.50417389"
                                 z3="0.54562227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.20234748"
                                 y3="4.05048228"
                                 z3="2.1690503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.04606504"
                                 y3="5.71192842"
                                 z3="1.61041274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.28250736"
                                 y3="4.961488"
                                 z3="2.49212825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C18H28N2O3">
                           <atomArray count="18 28 2 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.20419999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.9148,-2.2828,-1.0264;.7317,3.0614,.6996;.5429,2.3887,-1.4472;.4877,-1.3056,.4338;1.6043,1.1219,.1199;2.0801,.0885,-.7668;3.6161,.0437,-.834;1.4865,-1.2846,-.4491;-.2586,-2.4914,.8216;4.1616,1.3541,-1.3865;4.2551,-.2953,.5083;-1.6931,-2.405,.3499;-.1744,-2.6959,2.329;.933,2.2132,-.3069;-2.5269,-1.3677,.7649;-2.2226,-3.3765,-.4892;-4.384,-2.2859,-.4902;-3.8472,-1.3097,.35;-3.5489,-3.3194,-.9007;.0677,4.3182,.4342;-5.809,-2.2039,-.9494;1.0497,5.3159,-.1459;-.5031,4.7786,1.7574;1.7126,.3251,-1.7692;3.8714,-.7469,-1.5426;.2116,-3.3419,.3291;3.7202,1.5943,-2.3555;5.2417,1.2877,-1.5235;3.9707,2.1925,-.7139;4.0797,.4816,1.2558;3.8921,-1.2402,.9167;5.3363,-.3868,.3976;.1929,-.4252,.8316;1.9602,1.134,1.0658;-.732,-3.585,2.6227;.861,-2.8271,2.6442;-.5897,-1.8445,2.8707;-2.1496,-.5935,1.4244;-1.596,-4.1951,-.8242;-4.4743,-.4934,.6895;-3.9365,-4.0949,-1.5509;-.7501,4.1459,-.2688;-5.9172,-1.4941,-1.7722;-6.173,-3.1681,-1.3025;-6.4683,-1.8667,-.1494;1.4656,4.9824,-1.0963;.541,6.2634,-.3255;1.8724,5.5042,.5456;-1.2023,4.0505,2.1691;-1.0461,5.7119,1.6104;.2825,4.9615,2.4921;</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="O"
                        id="a1"
                        x3="1.914832"
                        y3="-2.282777"
                        z3="-1.026382"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.731669"
                        y3="3.061419"
                        z3="0.69958"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.542853"
                        y3="2.388672"
                        z3="-1.447181"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.487671"
                        y3="-1.305586"
                        z3="0.433813"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.604287"
                        y3="1.121897"
                        z3="0.119869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.080091"
                        y3="0.088546"
                        z3="-0.766801"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.616087"
                        y3="0.043723"
                        z3="-0.83398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.486547"
                        y3="-1.284643"
                        z3="-0.449081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.258616"
                        y3="-2.491394"
                        z3="0.821577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.161582"
                        y3="1.354071"
                        z3="-1.386549"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.255115"
                        y3="-0.295344"
                        z3="0.508251"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.693098"
                        y3="-2.405046"
                        z3="0.349896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.174374"
                        y3="-2.695913"
                        z3="2.328971"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.93299"
                        y3="2.213171"
                        z3="-0.306905"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.526916"
                        y3="-1.367688"
                        z3="0.764854"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.22255"
                        y3="-3.376522"
                        z3="-0.489169"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.383982"
                        y3="-2.285892"
                        z3="-0.490218"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.847172"
                        y3="-1.309714"
                        z3="0.350045"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.548873"
                        y3="-3.319371"
                        z3="-0.900713"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.067673"
                        y3="4.318171"
                        z3="0.434163"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.809018"
                        y3="-2.203925"
                        z3="-0.94939"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.049736"
                        y3="5.315902"
                        z3="-0.145921"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.503054"
                        y3="4.778553"
                        z3="1.757351"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.712632"
                        y3="0.325136"
                        z3="-1.769153"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.871417"
                        y3="-0.746942"
                        z3="-1.542607"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.211578"
                        y3="-3.341874"
                        z3="0.329115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.720247"
                        y3="1.594258"
                        z3="-2.355454"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.241722"
                        y3="1.287728"
                        z3="-1.523529"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.970726"
                        y3="2.192466"
                        z3="-0.713934"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.079682"
                        y3="0.481646"
                        z3="1.25585"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.892128"
                        y3="-1.240221"
                        z3="0.916724"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.33632"
                        y3="-0.386766"
                        z3="0.39757"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.192879"
                        y3="-0.425161"
                        z3="0.831584"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.960236"
                        y3="1.13396"
                        z3="1.06584"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.732033"
                        y3="-3.584952"
                        z3="2.622702"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.861038"
                        y3="-2.82713"
                        z3="2.644153"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.589715"
                        y3="-1.844485"
                        z3="2.87069"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.149601"
                        y3="-0.593483"
                        z3="1.424425"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.596024"
                        y3="-4.195064"
                        z3="-0.824211"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.474308"
                        y3="-0.493438"
                        z3="0.689451"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.936518"
                        y3="-4.094885"
                        z3="-1.550944"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.750072"
                        y3="4.14591"
                        z3="-0.268804"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.917181"
                        y3="-1.494135"
                        z3="-1.772196"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.173027"
                        y3="-3.168057"
                        z3="-1.302464"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.468281"
                        y3="-1.86665"
                        z3="-0.149394"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.465585"
                        y3="4.982353"
                        z3="-1.096337"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.541025"
                        y3="6.263423"
                        z3="-0.325542"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.872441"
                        y3="5.504174"
                        z3="0.545622"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.202347"
                        y3="4.050482"
                        z3="2.16905"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.046065"
                        y3="5.711928"
                        z3="1.610413"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.282507"
                        y3="4.961488"
                        z3="2.492128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
               </bondArray>
               <formula concise="C18H28N2O3">
                  <atomArray count="18 28 2 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.20419999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.9148,-2.2828,-1.0264;.7317,3.0614,.6996;.5429,2.3887,-1.4472;.4877,-1.3056,.4338;1.6043,1.1219,.1199;2.0801,.0885,-.7668;3.6161,.0437,-.834;1.4865,-1.2846,-.4491;-.2586,-2.4914,.8216;4.1616,1.3541,-1.3865;4.2551,-.2953,.5083;-1.6931,-2.405,.3499;-.1744,-2.6959,2.329;.933,2.2132,-.3069;-2.5269,-1.3677,.7649;-2.2226,-3.3765,-.4892;-4.384,-2.2859,-.4902;-3.8472,-1.3097,.35;-3.5489,-3.3194,-.9007;.0677,4.3182,.4342;-5.809,-2.2039,-.9494;1.0497,5.3159,-.1459;-.5031,4.7786,1.7574;1.7126,.3251,-1.7692;3.8714,-.7469,-1.5426;.2116,-3.3419,.3291;3.7202,1.5943,-2.3555;5.2417,1.2877,-1.5235;3.9707,2.1925,-.7139;4.0797,.4816,1.2558;3.8921,-1.2402,.9167;5.3363,-.3868,.3976;.1929,-.4252,.8316;1.9602,1.134,1.0658;-.732,-3.585,2.6227;.861,-2.8271,2.6442;-.5897,-1.8445,2.8707;-2.1496,-.5935,1.4244;-1.596,-4.1951,-.8242;-4.4743,-.4934,.6895;-3.9365,-4.0949,-1.5509;-.7501,4.1459,-.2688;-5.9172,-1.4941,-1.7722;-6.173,-3.1681,-1.3025;-6.4683,-1.8666,-.1494;1.4656,4.9824,-1.0963;.541,6.2634,-.3255;1.8724,5.5042,.5456;-1.2023,4.0505,2.169;-1.0461,5.7119,1.6104;.2825,4.9615,2.4921;</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="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">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">3030</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2313.6994</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1385.9849</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1038.15656853</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1994.28541187</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3032.44198041</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5373.58172805</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2341.13974764</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04913940</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2071.54931558</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1033.39274705</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00460988</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">87.000198080553</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">87.000198080553</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">174.000396161105</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-101.563643842915</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1105">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104</array>
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                            dictRef="cc:energy"
                            size="1105"
                            units="nonsi:electronvolt">-524.5073 -522.8066 -522.5581 -393.2052 -393.1506 -283.9300 -282.5942 -281.2519 -280.9093 -280.7813 -279.8966 -279.8306 -279.7475 -279.6337 -279.6146 -279.5569 -279.5406 -279.2239 -279.2236 -279.1780 -279.1560 -279.0917 -279.0444 -33.6628 -31.7057 -31.0254 -29.0091 -28.4691 -26.6896 -25.3334 -24.7871 -24.5863 -23.5451 -23.4255 -22.5356 -21.8645 -21.6538 -21.6350 -20.4143 -20.1526 -19.6807 -18.9510 -18.8196 -18.5545 -18.3033 -17.9278 -17.2842 -16.5528 -16.2175 -16.0217 -15.7788 -15.3522 -15.2295 -15.0491 -14.9430 -14.8291 -14.7132 -14.2871 -14.1646 -14.0966 -14.0408 -13.9404 -13.8297 -13.4020 -13.0871 -13.0606 -13.0065 -12.9227 -12.8394 -12.7897 -12.6380 -12.3247 -12.2875 -12.1717 -11.7936 -11.7089 -11.6409 -11.5652 -11.4809 -11.4611 -10.9436 -10.7117 -10.5014 -9.7713 -9.4044 -9.2979 -8.8020 1.6905 1.7641 2.6838 2.9984 3.3568 3.5328 3.7128 3.8668 3.9911 4.1111 4.3688 4.4532 4.6178 4.7997 4.8689 5.0100 5.0828 5.1667 5.2144 5.3004 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19.7711 19.8410 20.1711 20.1987 20.4008 20.4319 20.5596 20.6152 20.7498 20.9437 21.0765 21.2250 21.4986 21.5500 21.8102 22.0121 22.1718 22.3885 22.5770 22.8099 23.0183 23.1268 23.1404 23.2824 23.4310 23.4936 23.6189 23.9026 23.9698 24.1683 24.3793 24.5697 24.6180 24.8156 24.8800 25.2517 25.4811 25.5565 25.5924 25.8141 25.9215 26.0601 26.2373 26.4159 26.5516 26.6878 26.7162 26.7787 27.0129 27.2917 27.4605 27.5265 27.7893 27.8028 27.8964 27.9732 28.0921 28.2820 28.4062 28.5366 28.5616 28.6866 28.7813 28.9308 29.0215 29.2527 29.3018 29.4237 29.5343 29.6827 29.7524 29.8690 29.9745 30.0924 30.2561 30.4681 30.6803 30.7902 30.9188 31.0255 31.2533 31.4138 31.4894 31.6575 31.7020 31.9210 31.9361 32.0260 32.3560 32.5936 32.6973 32.9423 33.0464 33.0864 33.1292 33.3562 33.4046 33.5271 33.7867 33.8802 34.0537 34.1533 34.3227 34.5196 34.5696 34.7129 34.9992 35.0575 35.2187 35.3307 35.6079 35.8725 35.9552 36.0671 36.1564 36.4572 36.5607 36.8301 36.8921 37.0028 37.0937 37.2401 37.4511 37.4783 37.6621 37.7860 37.8191 38.0240 38.2202 38.4376 38.5570 38.7649 38.9644 39.2647 39.3299 39.4096 39.7344 39.8124 39.8813 39.8877 40.1415 40.2169 40.2891 40.5765 40.5914 40.7261 40.9152 40.9377 41.1112 41.2922 41.4632 41.5330 41.7441 41.8496 41.8865 42.0082 42.2106 42.3421 42.4277 42.5988 42.6346 42.8282 42.9948 43.0915 43.1389 43.1984 43.4584 43.4954 43.5653 43.6409 43.7703 43.8021 43.8943 44.0837 44.1348 44.3739 44.5425 44.6232 44.7660 44.9333 44.9460 45.0665 45.1275 45.2257 45.3590 45.4345 45.4972 45.7656 45.7755 46.1247 46.1560 46.2402 46.3151 46.3825 46.8156 46.9201 47.0791 47.1205 47.1991 47.4206 47.6685 47.8683 47.9782 48.2260 48.4103 48.5227 48.6362 48.9079 48.9803 49.1605 49.4528 49.7028 49.7470 50.2298 50.4883 50.7437 50.9636 51.0956 51.2953 51.7544 52.0281 52.1822 52.4201 52.9466 53.1462 53.4280 53.7828 53.9188 54.3853 54.6065 54.7562 55.1390 55.6768 55.9225 55.9986 56.4557 56.9536 57.1069 57.2614 57.4548 57.7392 57.9411 58.3608 58.5764 58.7516 58.8183 59.0456 59.1915 59.2774 59.4674 59.6424 59.8800 60.0982 60.3844 60.4535 60.9024 61.1539 61.3585 61.7113 61.8002 62.0181 62.5321 62.6802 62.9574 63.0624 63.3443 63.6652 63.9924 64.4682 64.5331 64.8947 65.0446 65.4182 65.6089 65.7561 66.4587 66.7783 66.8833 67.0824 67.3752 67.7694 68.0837 68.3366 68.4053 68.8927 69.0245 69.4088 69.6492 69.8900 70.2728 70.4914 70.7293 70.9411 71.1230 71.2571 71.4062 71.7229 71.8072 71.9925 72.2119 72.3656 72.4314 72.5666 72.6934 72.8754 73.1095 73.4542 73.7385 74.0197 74.2305 74.7151 74.8968 75.2007 75.3577 75.5232 75.7245 75.9332 76.0616 76.3235 76.5497 77.0854 77.2989 77.4111 77.4611 77.7343 77.8429 78.0464 78.3019 78.4209 78.4656 78.7596 78.7955 78.9902 79.1598 79.1760 79.2963 79.4398 79.4608 79.6834 79.7816 79.8567 79.9967 80.0650 80.1958 80.3742 80.3956 80.5198 80.7451 80.9315 81.0787 81.2612 81.5336 81.5665 81.8012 81.8563 82.0126 82.1659 82.2551 82.3411 82.4615 82.7025 82.9989 83.0881 83.1563 83.2753 83.5570 83.8511 83.9056 84.0101 84.1184 84.4516 84.4660 84.5877 84.8319 84.9127 85.0362 85.0943 85.2135 85.3037 85.3357 85.4087 85.6114 85.7535 85.8246 85.8874 85.9403 86.0695 86.0849 86.3735 86.4789 86.6378 86.8251 86.9011 87.0879 87.2993 87.3183 87.5891 87.7335 87.8469 88.0129 88.1782 88.3080 88.4190 88.5605 88.6964 88.8216 88.9951 89.1006 89.1448 89.4644 89.4691 89.5246 89.7744 89.8063 90.0627 90.1656 90.3938 90.4721 90.7089 90.7292 90.9719 91.2733 91.3537 91.6074 91.6180 91.7820 91.8385 92.0950 92.1704 92.3644 92.6419 92.6475 92.9164 92.9470 93.1060 93.2126 93.2859 93.4461 93.7085 93.8144 93.8365 93.8745 93.9821 94.1277 94.2450 94.3739 94.5356 94.7019 94.9989 95.0402 95.1731 95.2078 95.4308 95.5478 95.7744 95.8961 95.9986 96.2359 96.3053 96.4620 96.6415 96.8892 97.0312 97.1803 97.2650 97.4664 97.5237 97.6498 97.8723 97.9152 97.9895 98.3386 98.3642 98.5075 98.6599 98.7195 99.0137 99.0721 99.2298 99.3609 99.3991 99.5928 99.7356 99.8718 99.9838 100.0138 100.2518 100.3711 100.4860 100.5282 100.6454 100.7875 101.0165 101.2378 101.3950 101.7565 101.8800 101.9580 102.1998 102.5031 102.5463 102.8029 103.0584 103.1076 103.2950 103.4901 103.7342 103.9085 104.0434 104.0890 104.2441 104.4946 104.6398 104.9289 105.1003 105.1629 105.3518 105.5132 105.6038 105.8455 105.9439 106.0351 106.2409 106.6451 106.7593 106.8646 107.0879 107.2463 107.4130 107.6597 107.7729 108.0804 108.3912 108.5010 108.5632 108.6264 108.8171 108.8770 109.0298 109.3270 109.4451 109.4726 109.6672 109.8666 109.9216 110.1334 110.4174 110.4199 110.5048 110.7658 110.8145 110.8254 110.9874 111.0365 111.1163 111.3499 111.4694 111.5916 111.8999 112.1859 112.1979 112.3251 112.4198 112.6144 112.7770 112.8336 113.0864 113.1015 113.4664 113.5372 113.6573 113.7693 113.8820 114.0156 114.0853 114.3083 114.4590 114.6053 114.6796 114.8264 114.9289 115.0422 115.2435 115.3494 115.5082 115.5264 115.6431 115.9640 116.0792 116.2742 116.3744 116.4769 116.5493 116.7756 116.8087 116.9358 117.1887 117.2352 117.3752 117.6669 117.7883 118.0507 118.1232 118.2624 118.3534 118.4737 118.6495 118.8736 118.9455 119.0926 119.1319 119.4327 119.6601 119.7497 119.9701 120.1697 120.2265 120.4989 120.5284 120.8000 120.8209 121.0129 121.4552 121.5551 121.6294 121.7409 121.9885 122.2365 122.3199 122.6473 122.9117 123.0853 123.3382 123.3497 123.6305 123.7718 123.8853 124.1991 124.3157 124.8508 125.2579 125.3392 125.7280 125.7533 126.0455 126.1665 126.4282 126.6689 126.8679 127.4511 127.5825 127.7236 128.0350 128.1219 128.4033 128.4421 128.5323 128.7222 128.9224 129.0445 129.2547 129.5412 129.7820 130.0274 130.3002 130.3527 130.4528 130.9110 131.3073 131.6839 131.8279 132.0157 132.3120 132.4080 132.5286 132.6671 132.7566 132.9327 133.0188 133.3493 133.4517 133.5924 133.8103 134.0614 134.2124 134.3351 134.4157 134.7134 135.0521 135.2260 135.5850 136.1563 136.3162 136.3789 136.7288 136.9635 137.3078 137.6272 137.7875 137.9726 138.1843 138.6418 138.8957 138.9490 139.1766 139.4626 139.8544 140.1599 140.2833 140.4297 140.8214 141.0803 141.3285 141.5919 141.8782 142.3260 142.4877 142.6625 142.7543 143.1766 143.2901 143.6130 143.7786 144.1091 144.2843 144.4059 144.5268 144.8733 145.0585 145.2056 145.4920 145.6084 145.7789 146.0828 146.1303 146.7300 146.8790 146.9177 147.0407 147.4287 147.5741 147.6778 147.7768 147.9010 148.1414 148.4017 148.6251 148.6716 148.8192 148.8456 149.0482 149.1281 149.4742 149.5230 149.8591 150.0004 150.1227 150.2249 150.3479 150.5717 150.8832 151.3038 151.4338 151.7636 152.0551 152.1454 152.2581 152.4041 152.6471 152.7770 152.9539 153.1252 153.4252 153.6776 153.7467 154.1124 154.2966 154.4650 154.6856 154.8007 155.1962 155.5140 155.7243 156.3655 156.6760 157.0571 157.1085 157.2119 157.5237 157.5974 157.7589 157.9217 157.9646 158.1403 158.3275 158.5869 158.7370 158.9874 159.1520 159.5556 159.9462 160.0367 160.0862 160.5166 160.9169 161.8755 162.1596 162.4720 162.5441 163.3772 165.0023 165.3946 166.2244 167.5747 168.3527 168.7646 170.2443 170.7916 172.9744 173.0659 173.4114 175.1772 177.3102 177.7533 178.1341 178.5528 178.8972 181.1519 181.2452 182.1113 184.0971 184.9696 186.1861 186.9882 188.1911 189.1961 189.7733 193.5321 194.3399 195.9367 195.9547 198.9766 199.9141 206.6137 207.9481 617.9166 631.1268 631.5963 633.7126 634.9676 636.2964 636.6226 637.4942 638.5743 642.7634 645.9321 646.2789 646.4438 646.8755 648.0637 648.6981 649.2764 659.1758 903.6512 906.6069 1198.4978 1200.7832 1212.2110</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.583108 -0.338177 -0.555916 -0.188562 -0.268856 0.092959 0.073640 0.309712 0.201630 -0.319527 -0.298294 -0.022982 -0.279608 0.542572 -0.201846 -0.165956 -0.015343 -0.188844 -0.175611 0.159026 -0.204143 -0.262948 -0.256576 0.112078 0.037720 0.067967 0.098457 0.104253 0.084340 0.083753 0.095254 0.098666 0.184010 0.182176 0.100817 0.101935 0.095542 0.144678 0.144495 0.143405 0.143273 0.067253 0.103084 0.093614 0.098022 0.093262 0.098901 0.090028 0.097684 0.092290 0.089802</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.5831 8.3382 8.5559 7.1886 7.2689 5.9070 5.9264 5.6903 5.7984 6.3195 6.2983 6.0230 6.2796 5.4574 6.2018 6.1660 6.0153 6.1888 6.1756 5.8410 6.2041 6.2629 6.2566 0.8879 0.9623 0.9320 0.9015 0.8957 0.9157 0.9162 0.9047 0.9013 0.8160 0.8178 0.8992 0.8981 0.9045 0.8553 0.8555 0.8566 0.8567 0.9327 0.8969 0.9064 0.9020 0.9067 0.9011 0.9100 0.9023 0.9077 0.9102</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.5831 -0.3382 -0.5559 -0.1886 -0.2689 0.0930 0.0736 0.3097 0.2016 -0.3195 -0.2983 -0.0230 -0.2796 0.5426 -0.2018 -0.1660 -0.0153 -0.1888 -0.1756 0.1590 -0.2041 -0.2629 -0.2566 0.1121 0.0377 0.0680 0.0985 0.1043 0.0843 0.0838 0.0953 0.0987 0.1840 0.1822 0.1008 0.1019 0.0955 0.1447 0.1445 0.1434 0.1433 0.0673 0.1031 0.0936 0.0980 0.0933 0.0989 0.0900 0.0977 0.0923 0.0898</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">1.9286 2.0797 1.9441 3.2355 3.1774 3.8085 3.8236 4.2539 3.7172 3.9440 3.9363 3.6322 3.9564 4.2859 3.9632 3.9558 3.7233 3.9438 3.9216 3.8248 3.9001 3.8981 3.9380 1.0383 1.0425 1.0570 1.0036 1.0038 1.0071 1.0049 1.0100 1.0036 1.0166 1.0181 1.0050 1.0065 1.0009 1.0036 1.0019 1.0000 1.0003 1.0219 0.9936 1.0034 0.9991 1.0186 1.0066 1.0069 1.0078 1.0050 1.0061</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">1.9286 2.0797 1.9441 3.2355 3.1774 3.8085 3.8236 4.2539 3.7172 3.9440 3.9363 3.6322 3.9564 4.2859 3.9632 3.9558 3.7233 3.9438 3.9216 3.8248 3.9001 3.8981 3.9380 1.0383 1.0425 1.0570 1.0036 1.0038 1.0071 1.0049 1.0100 1.0036 1.0166 1.0181 1.0050 1.0065 1.0009 1.0036 1.0019 1.0000 1.0003 1.0219 0.9936 1.0034 0.9991 1.0186 1.0066 1.0069 1.0078 1.0050 1.0061</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.8018 1.1839 0.8457 1.7787 1.3588 0.8402 0.9416 0.8556 1.2605 0.9578 0.9347 0.9755 0.9763 0.9262 0.9462 1.0036 0.8800 0.9605 1.0274 0.9937 0.9963 0.9907 0.9815 0.9904 0.9931 1.3384 1.3766 0.9910 0.9958 0.9772 1.4941 0.9825 1.4581 0.9822 1.3594 1.3826 0.9515 0.9913 0.9907 0.9573 0.9599 1.0090 0.9728 0.9977 0.9922 0.9877 0.9866 0.9837 0.9936 0.9858 0.9868</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 7 1 13 1 19 2 13 3 7 3 8 3 32 4 5 4 13 4 33 5 6 5 7 5 23 6 9 6 10 6 24 8 11 8 12 8 25 9 26 9 27 9 28 10 29 10 30 10 31 11 14 11 15 12 34 12 35 12 36 14 17 14 37 15 18 15 38 16 17 16 18 16 20 17 39 18 40 19 21 19 22 19 41 20 42 20 43 20 44 21 45 21 46 21 47 22 48 22 49 22 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023859186</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1038.180427719735</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">4.25311 -4.95935 -0.70624 11.50036 -10.04235 1.45801 6.78880 -4.26458 2.52422</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.99937</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.62380</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
