<?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="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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="-4.508602"
                        y3="0.47785"
                        z3="-2.638404"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.857499"
                        y3="-0.416436"
                        z3="-0.577396"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.915199"
                        y3="2.421328"
                        z3="-1.637475"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.395021"
                        y3="0.804572"
                        z3="-2.185308"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.172992"
                        y3="0.506893"
                        z3="-1.931275"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.18891"
                        y3="-1.296329"
                        z3="2.457779"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.983482"
                        y3="-0.807089"
                        z3="0.372168"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.761621"
                        y3="-2.206365"
                        z3="3.595003"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.346413"
                        y3="-1.819057"
                        z3="3.553504"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.598306"
                        y3="-2.358232"
                        z3="4.216146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.935402"
                        y3="0.738602"
                        z3="-2.706308"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.225124"
                        y3="1.960296"
                        z3="-3.570719"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.479522"
                        y3="-0.515628"
                        z3="-3.378616"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.52872"
                        y3="0.878497"
                        z3="-1.308878"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.651513"
                        y3="1.345454"
                        z3="-2.1094"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.195506"
                        y3="1.329697"
                        z3="-1.730633"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.040027"
                        y3="0.86687"
                        z3="-1.544987"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.497205"
                        y3="-1.155086"
                        z3="1.485346"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.934529"
                        y3="-1.178472"
                        z3="1.832455"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.134939"
                        y3="-0.143672"
                        z3="-1.767828"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.050922"
                        y3="2.57223"
                        z3="-1.112133"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.509453"
                        y3="-1.546587"
                        z3="2.490825"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.297676"
                        y3="2.087555"
                        z3="-0.937296"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.225045"
                        y3="2.937796"
                        z3="-0.722841"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.517529"
                        y3="-2.334054"
                        z3="2.345182"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.717659"
                        y3="-0.0406"
                        z3="1.652904"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.867023"
                        y3="-2.352522"
                        z3="2.65839"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.06243"
                        y3="-0.05879"
                        z3="1.982123"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.64141"
                        y3="-1.216516"
                        z3="2.480168"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.643679"
                        y3="-0.589173"
                        z3="1.509783"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.748643"
                        y3="1.869578"
                        z3="-4.548179"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.894262"
                        y3="2.886227"
                        z3="-3.106336"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.300792"
                        y3="2.035202"
                        z3="-3.736964"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.560955"
                        y3="-0.438721"
                        z3="-3.488003"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.051852"
                        y3="-0.652713"
                        z3="-4.372495"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.26605"
                        y3="-1.407578"
                        z3="-2.788547"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.202682"
                        y3="1.787161"
                        z3="-0.808665"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.266507"
                        y3="0.022525"
                        z3="-0.685322"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.616576"
                        y3="0.908485"
                        z3="-1.381266"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.301592"
                        y3="-0.107631"
                        z3="-2.605638"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.697909"
                        y3="-1.057652"
                        z3="-2.177579"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.884466"
                        y3="0.227476"
                        z3="-2.469223"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.894693"
                        y3="3.221365"
                        z3="-0.948151"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.300209"
                        y3="2.359579"
                        z3="-0.636457"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.378342"
                        y3="3.897848"
                        z3="-0.24735"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.916863"
                        y3="-3.217142"
                        z3="2.50847"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.275536"
                        y3="0.869054"
                        z3="1.269838"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.311057"
                        y3="-3.256784"
                        z3="3.052629"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.659109"
                        y3="0.83397"
                        z3="1.849608"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.693212"
                        y3="-1.231161"
                        z3="2.73385"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.628613"
                        y3="-0.497885"
                        z3="1.956656"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.239352"
                        y3="0.40013"
                        z3="1.30915"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.707936"
                        y3="-1.129149"
                        z3="0.569803"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.5086,.4778,-2.6384;2.8575,-.4164,-.5774;-3.9152,2.4213,-1.6375;-2.395,.8046,-2.1853;-.173,.5069,-1.9313;.1889,-1.2963,2.4578;1.9835,-.8071,.3722;1.7616,-2.2064,3.595;-.3464,-1.8191,3.5535;.5983,-2.3582,4.2161;-5.9354,.7386,-2.7063;-6.2251,1.9603,-3.5707;-6.4795,-.5156,-3.3786;-6.5287,.8785,-1.3089;-3.6515,1.3455,-2.1094;-1.1955,1.3297,-1.7306;1.04,.8669,-1.545;2.4972,-1.1551,1.4853;3.9345,-1.1785,1.8325;2.1349,-.1437,-1.7678;-1.0509,2.5722,-1.1121;1.5095,-1.5466,2.4908;1.2977,2.0876,-.9373;.225,2.9378,-.7228;4.5175,-2.3341,2.3452;4.7177,-.0406,1.6529;5.867,-2.3525,2.6584;6.0624,-.0588,1.9821;6.6414,-1.2165,2.4802;-.6437,-.5892,1.5098;-5.7486,1.8696,-4.5482;-5.8943,2.8862,-3.1063;-7.3008,2.0352,-3.737;-7.561,-.4387,-3.488;-6.0519,-.6527,-4.3725;-6.266,-1.4076,-2.7885;-6.2027,1.7872,-.8087;-6.2665,.0225,-.6853;-7.6166,.9085,-1.3813;-2.3016,-.1076,-2.6056;1.6979,-1.0577,-2.1776;2.8845,.2275,-2.4692;-1.8947,3.2214,-.9482;2.3002,2.3596,-.6365;.3783,3.8978,-.2473;3.9169,-3.2171,2.5085;4.2755,.8691,1.2698;6.3111,-3.2568,3.0526;6.6591,.834,1.8496;7.6932,-1.2312,2.7338;-1.6286,-.4979,1.9567;-.2394,.4001,1.3092;-.7079,-1.1291,.5698;</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">1723</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">216</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1252</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2816.2445020682 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.518e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.546 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">0.274 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.828 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="-4.50860223"
                                 y3="0.47784999"
                                 z3="-2.63840418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.85749903"
                                 y3="-0.41643581"
                                 z3="-0.57739643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.91519868"
                                 y3="2.42132843"
                                 z3="-1.63747481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.39502145"
                                 y3="0.80457222"
                                 z3="-2.18530847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.1729924"
                                 y3="0.50689292"
                                 z3="-1.93127537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.18891032"
                                 y3="-1.29632946"
                                 z3="2.45777852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.98348207"
                                 y3="-0.80708942"
                                 z3="0.37216766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.76162053"
                                 y3="-2.20636546"
                                 z3="3.59500285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.34641286"
                                 y3="-1.81905671"
                                 z3="3.55350372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.59830625"
                                 y3="-2.35823208"
                                 z3="4.21614644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.93540238"
                                 y3="0.73860185"
                                 z3="-2.70630793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.22512413"
                                 y3="1.96029599"
                                 z3="-3.57071945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.47952174"
                                 y3="-0.51562792"
                                 z3="-3.37861579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.52871999"
                                 y3="0.87849724"
                                 z3="-1.30887779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.65151314"
                                 y3="1.34545351"
                                 z3="-2.10940042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.19550614"
                                 y3="1.32969657"
                                 z3="-1.7306326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.04002667"
                                 y3="0.86687031"
                                 z3="-1.54498728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.49720529"
                                 y3="-1.15508558"
                                 z3="1.48534591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.93452889"
                                 y3="-1.17847176"
                                 z3="1.83245535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.13493866"
                                 y3="-0.14367243"
                                 z3="-1.76782792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.05092192"
                                 y3="2.57223024"
                                 z3="-1.11213281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.50945307"
                                 y3="-1.5465868"
                                 z3="2.49082465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.29767567"
                                 y3="2.08755486"
                                 z3="-0.93729637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.22504531"
                                 y3="2.93779637"
                                 z3="-0.72284087">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.51752919"
                                 y3="-2.33405418"
                                 z3="2.34518239">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.71765888"
                                 y3="-0.04059963"
                                 z3="1.65290446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.8670228"
                                 y3="-2.35252245"
                                 z3="2.65838959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.06243021"
                                 y3="-0.05879018"
                                 z3="1.98212293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.64141021"
                                 y3="-1.21651604"
                                 z3="2.4801676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.64367936"
                                 y3="-0.58917342"
                                 z3="1.50978309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.74864334"
                                 y3="1.86957775"
                                 z3="-4.54817874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.89426179"
                                 y3="2.88622714"
                                 z3="-3.10633564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.30079175"
                                 y3="2.035202"
                                 z3="-3.73696449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.5609549"
                                 y3="-0.43872111"
                                 z3="-3.48800257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.05185165"
                                 y3="-0.65271267"
                                 z3="-4.37249507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.26605019"
                                 y3="-1.40757764"
                                 z3="-2.78854722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.20268212"
                                 y3="1.78716121"
                                 z3="-0.80866507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.26650741"
                                 y3="0.02252537"
                                 z3="-0.68532174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.61657632"
                                 y3="0.90848543"
                                 z3="-1.38126555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.30159186"
                                 y3="-0.10763095"
                                 z3="-2.60563769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.69790928"
                                 y3="-1.05765166"
                                 z3="-2.17757852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.88446611"
                                 y3="0.22747584"
                                 z3="-2.46922292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.89469333"
                                 y3="3.22136459"
                                 z3="-0.94815054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.30020899"
                                 y3="2.35957927"
                                 z3="-0.6364575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.37834229"
                                 y3="3.89784811"
                                 z3="-0.24734993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.91686272"
                                 y3="-3.2171416"
                                 z3="2.50846989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.27553608"
                                 y3="0.86905433"
                                 z3="1.26983826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.3110574"
                                 y3="-3.25678415"
                                 z3="3.05262908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.65910915"
                                 y3="0.83396954"
                                 z3="1.84960753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.69321203"
                                 y3="-1.23116113"
                                 z3="2.73385027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.62861307"
                                 y3="-0.49788478"
                                 z3="1.95665622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.23935235"
                                 y3="0.40012972"
                                 z3="1.30914971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.70793603"
                                 y3="-1.12914945"
                                 z3="0.56980316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.5086,.4778,-2.6384;2.8575,-.4164,-.5774;-3.9152,2.4213,-1.6375;-2.395,.8046,-2.1853;-.173,.5069,-1.9313;.1889,-1.2963,2.4578;1.9835,-.8071,.3722;1.7616,-2.2064,3.595;-.3464,-1.8191,3.5535;.5983,-2.3582,4.2161;-5.9354,.7386,-2.7063;-6.2251,1.9603,-3.5707;-6.4795,-.5156,-3.3786;-6.5287,.8785,-1.3089;-3.6515,1.3455,-2.1094;-1.1955,1.3297,-1.7306;1.04,.8669,-1.545;2.4972,-1.1551,1.4853;3.9345,-1.1785,1.8325;2.1349,-.1437,-1.7678;-1.0509,2.5722,-1.1121;1.5095,-1.5466,2.4908;1.2977,2.0876,-.9373;.225,2.9378,-.7228;4.5175,-2.3341,2.3452;4.7177,-.0406,1.6529;5.867,-2.3525,2.6584;6.0624,-.0588,1.9821;6.6414,-1.2165,2.4802;-.6437,-.5892,1.5098;-5.7486,1.8696,-4.5482;-5.8943,2.8862,-3.1063;-7.3008,2.0352,-3.737;-7.561,-.4387,-3.488;-6.0519,-.6527,-4.3725;-6.2661,-1.4076,-2.7885;-6.2027,1.7872,-.8087;-6.2665,.0225,-.6853;-7.6166,.9085,-1.3813;-2.3016,-.1076,-2.6056;1.6979,-1.0577,-2.1776;2.8845,.2275,-2.4692;-1.8947,3.2214,-.9482;2.3002,2.3596,-.6365;.3783,3.8978,-.2473;3.9169,-3.2171,2.5085;4.2755,.8691,1.2698;6.3111,-3.2568,3.0526;6.6591,.834,1.8496;7.6932,-1.2312,2.7339;-1.6286,-.4979,1.9567;-.2394,.4001,1.3091;-.7079,-1.1291,.5698;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        y3="0.47785"
                        z3="-2.638404"/>
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                        x3="2.857499"
                        y3="-0.416436"
                        z3="-0.577396"/>
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                        x3="-3.915199"
                        y3="2.421328"
                        z3="-1.637475"/>
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                        y3="0.804572"
                        z3="-2.185308"/>
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                        x3="-0.172992"
                        y3="0.506893"
                        z3="-1.931275"/>
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                        x3="0.18891"
                        y3="-1.296329"
                        z3="2.457779"/>
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                        x3="1.983482"
                        y3="-0.807089"
                        z3="0.372168"/>
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                        x3="0.598306"
                        y3="-2.358232"
                        z3="4.216146"/>
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                        z3="-2.706308"/>
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                        id="a12"
                        x3="-6.225124"
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                        z3="-1.308878"/>
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                        x3="-1.195506"
                        y3="1.329697"
                        z3="-1.730633"/>
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                        id="a17"
                        x3="1.040027"
                        y3="0.86687"
                        z3="-1.544987"/>
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                        y3="-1.155086"
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                        x3="3.934529"
                        y3="-1.178472"
                        z3="1.832455"/>
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                        x3="2.134939"
                        y3="-0.143672"
                        z3="-1.767828"/>
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                        id="a21"
                        x3="-1.050922"
                        y3="2.57223"
                        z3="-1.112133"/>
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                        id="a22"
                        x3="1.509453"
                        y3="-1.546587"
                        z3="2.490825"/>
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                        id="a23"
                        x3="1.297676"
                        y3="2.087555"
                        z3="-0.937296"/>
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                        id="a24"
                        x3="0.225045"
                        y3="2.937796"
                        z3="-0.722841"/>
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                        id="a25"
                        x3="4.517529"
                        y3="-2.334054"
                        z3="2.345182"/>
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                        id="a26"
                        x3="4.717659"
                        y3="-0.0406"
                        z3="1.652904"/>
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                        x3="5.867023"
                        y3="-2.352522"
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                        id="a28"
                        x3="6.06243"
                        y3="-0.05879"
                        z3="1.982123"/>
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                        x3="6.64141"
                        y3="-1.216516"
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                        z3="1.509783"/>
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                        x3="-5.748643"
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                        z3="-4.548179"/>
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                        id="a32"
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                        x3="-7.300792"
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                        id="a34"
                        x3="-7.560955"
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                        id="a36"
                        x3="-6.26605"
                        y3="-1.407578"
                        z3="-2.788547"/>
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                        id="a37"
                        x3="-6.202682"
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                        z3="-0.808665"/>
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                        id="a38"
                        x3="-6.266507"
                        y3="0.022525"
                        z3="-0.685322"/>
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                        id="a39"
                        x3="-7.616576"
                        y3="0.908485"
                        z3="-1.381266"/>
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                        id="a40"
                        x3="-2.301592"
                        y3="-0.107631"
                        z3="-2.605638"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.697909"
                        y3="-1.057652"
                        z3="-2.177579"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.884466"
                        y3="0.227476"
                        z3="-2.469223"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.894693"
                        y3="3.221365"
                        z3="-0.948151"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.300209"
                        y3="2.359579"
                        z3="-0.636457"/>
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                        id="a45"
                        x3="0.378342"
                        y3="3.897848"
                        z3="-0.24735"/>
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                        id="a46"
                        x3="3.916863"
                        y3="-3.217142"
                        z3="2.50847"/>
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                        id="a47"
                        x3="4.275536"
                        y3="0.869054"
                        z3="1.269838"/>
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                        id="a48"
                        x3="6.311057"
                        y3="-3.256784"
                        z3="3.052629"/>
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                        id="a49"
                        x3="6.659109"
                        y3="0.83397"
                        z3="1.849608"/>
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                        id="a50"
                        x3="7.693212"
                        y3="-1.231161"
                        z3="2.73385"/>
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                        id="a51"
                        x3="-1.628613"
                        y3="-0.497885"
                        z3="1.956656"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.239352"
                        y3="0.40013"
                        z3="1.30915"/>
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                        id="a53"
                        x3="-0.707936"
                        y3="-1.129149"
                        z3="0.569803"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
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                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
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                  <bond atomRefs2="a6 a22" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a12 a32" order="S"/>
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                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
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                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
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                  <bond atomRefs2="a26 a28" order="S"/>
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                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
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                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.5086,.4778,-2.6384;2.8575,-.4164,-.5774;-3.9152,2.4213,-1.6375;-2.395,.8046,-2.1853;-.173,.5069,-1.9313;.1889,-1.2963,2.4578;1.9835,-.8071,.3722;1.7616,-2.2064,3.595;-.3464,-1.8191,3.5535;.5983,-2.3582,4.2161;-5.9354,.7386,-2.7063;-6.2251,1.9603,-3.5707;-6.4795,-.5156,-3.3786;-6.5287,.8785,-1.3089;-3.6515,1.3455,-2.1094;-1.1955,1.3297,-1.7306;1.04,.8669,-1.545;2.4972,-1.1551,1.4853;3.9345,-1.1785,1.8325;2.1349,-.1437,-1.7678;-1.0509,2.5722,-1.1121;1.5095,-1.5466,2.4908;1.2977,2.0876,-.9373;.225,2.9378,-.7228;4.5175,-2.3341,2.3452;4.7177,-.0406,1.6529;5.867,-2.3525,2.6584;6.0624,-.0588,1.9821;6.6414,-1.2165,2.4802;-.6437,-.5892,1.5098;-5.7486,1.8696,-4.5482;-5.8943,2.8862,-3.1063;-7.3008,2.0352,-3.737;-7.561,-.4387,-3.488;-6.0519,-.6527,-4.3725;-6.266,-1.4076,-2.7885;-6.2027,1.7872,-.8087;-6.2665,.0225,-.6853;-7.6166,.9085,-1.3813;-2.3016,-.1076,-2.6056;1.6979,-1.0577,-2.1776;2.8845,.2275,-2.4692;-1.8947,3.2214,-.9482;2.3002,2.3596,-.6365;.3783,3.8978,-.2473;3.9169,-3.2171,2.5085;4.2755,.8691,1.2698;6.3111,-3.2568,3.0526;6.6591,.834,1.8496;7.6932,-1.2312,2.7338;-1.6286,-.4979,1.9567;-.2394,.4001,1.3092;-.7079,-1.1291,.5698;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1384.97024002</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2816.24450207</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4201.21474209</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7481.29908914</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3280.08434706</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.26448637</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.29424636</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00411514</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">107.999964354142</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">107.999964354142</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">215.999928708283</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.291298055635</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1252"
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-10.5011 -10.2822 -10.2170 -9.7104 -9.4343 -9.1012 -8.9391 0.3081 0.8945 1.0899 1.6277 1.7321 2.5350 2.7015 3.0207 3.3835 3.4268 3.7328 3.7401 3.8901 3.9769 4.0418 4.2091 4.2448 4.4039 4.5077 4.6719 4.7173 4.8562 4.9214 5.0465 5.1405 5.1434 5.3630 5.4712 5.5786 5.6681 5.8079 5.8234 6.0139 6.0884 6.1466 6.2032 6.2381 6.3553 6.5101 6.5698 6.6604 6.7736 6.8096 6.9176 6.9806 7.0368 7.2095 7.4252 7.5508 7.6408 7.6788 7.8456 7.9537 8.0594 8.1593 8.2192 8.4128 8.4774 8.5294 8.7223 8.8003 8.9402 8.9615 9.0619 9.1604 9.3117 9.4104 9.4856 9.5747 9.6205 9.6857 9.7824 9.9752 10.0782 10.2038 10.2896 10.3761 10.4980 10.5595 10.7712 10.8763 10.9604 11.0213 11.1207 11.2221 11.3141 11.3853 11.5180 11.6524 11.7288 11.8092 11.8649 11.9198 11.9334 11.9928 12.1019 12.2390 12.2687 12.4283 12.5097 12.5846 12.7145 12.8290 12.9355 12.9798 13.1287 13.2620 13.3538 13.4543 13.5507 13.6338 13.6748 13.7157 13.8195 13.9248 13.9760 14.0473 14.0998 14.1489 14.2248 14.2629 14.3360 14.4682 14.4907 14.5464 14.7029 14.7619 14.7942 14.8915 14.9325 14.9699 15.0471 15.1797 15.2564 15.3294 15.3894 15.6329 15.6776 15.7093 15.7888 15.9139 15.9514 16.0665 16.0771 16.1721 16.2858 16.4873 16.5640 16.7951 16.9241 17.1346 17.2330 17.2388 17.3803 17.5805 17.6115 17.7125 17.7526 17.8466 18.1087 18.2442 18.4138 18.4293 18.6241 18.8620 18.8945 19.0124 19.2549 19.2726 19.3960 19.5968 19.6456 19.9190 20.0391 20.0784 20.1783 20.2963 20.3731 20.5406 20.6653 20.6817 20.7550 20.8311 20.9035 21.0498 21.1371 21.3369 21.4477 21.5290 21.6393 21.8080 21.9119 22.0064 22.1737 22.2332 22.4043 22.5236 22.6044 22.7363 22.8297 22.9288 23.1145 23.2427 23.4271 23.4565 23.5429 23.7108 23.7457 23.8555 24.0790 24.1669 24.1924 24.3340 24.6814 24.8087 24.8180 25.0945 25.1449 25.2630 25.3628 25.4465 25.6384 25.7290 25.9191 26.0014 26.0862 26.4941 26.5541 26.6452 26.7301 26.9592 27.0003 27.0989 27.3494 27.4844 27.5595 27.6707 27.7934 27.9056 28.1665 28.2724 28.3170 28.5080 28.5826 28.7049 28.8762 28.9728 29.0653 29.1649 29.3388 29.3837 29.4206 29.5465 29.6858 29.9165 29.9934 30.0334 30.2831 30.4725 30.6022 30.7135 30.8212 30.9620 30.9967 31.2335 31.2790 31.4184 31.5748 31.8669 31.8918 32.0127 32.1806 32.3435 32.5391 32.5648 32.7946 32.8083 32.9471 33.0326 33.2497 33.4784 33.5568 33.7439 33.8501 34.0010 34.1497 34.2434 34.3706 34.4757 34.5809 34.6442 34.7256 34.8422 34.8601 35.0574 35.1859 35.3881 35.5577 35.5948 35.6827 35.8906 36.1389 36.2198 36.4043 36.5087 36.7096 36.8697 36.8841 36.9748 37.2405 37.3835 37.5004 37.5961 37.8596 37.9249 37.9918 38.0710 38.2891 38.4889 38.5534 38.5802 38.7372 38.8404 39.0118 39.0534 39.2193 39.2782 39.4814 39.5737 39.8489 39.9087 39.9506 40.0487 40.2224 40.3052 40.5544 40.6493 40.7187 40.8077 40.9877 41.1045 41.1940 41.2331 41.4220 41.7263 41.8096 41.9195 41.9666 42.0873 42.3081 42.4502 42.5012 42.5770 42.6316 42.8656 42.9224 43.1070 43.1898 43.3465 43.5168 43.5510 43.8389 43.8828 43.9771 43.9966 44.1643 44.3197 44.3952 44.5109 44.6696 44.6849 44.8913 44.9433 44.9974 45.1077 45.4128 45.4242 45.5840 45.6492 45.8134 45.8994 45.9707 46.1613 46.2685 46.4240 46.4832 46.6382 46.8787 46.9149 47.0580 47.3294 47.4557 47.5856 47.6035 47.6746 47.8185 47.9127 48.3207 48.3846 48.5341 48.5830 48.8337 48.9208 49.1150 49.1676 49.3527 49.4802 49.8283 49.9574 50.1143 50.3288 50.4229 50.6923 50.7993 50.8870 51.1482 51.2965 51.4315 51.5247 51.7963 51.9244 52.2187 52.3488 52.5781 53.1520 53.5358 53.6551 53.7648 54.0954 54.4250 54.5872 54.9399 55.0503 55.1860 55.6318 55.6714 55.9791 56.2497 56.5340 56.7306 56.7946 56.8694 56.9735 57.3260 57.4506 57.5621 57.6141 57.8156 57.9177 58.0251 58.3094 58.4761 58.6447 58.7847 59.0117 59.2284 59.3761 59.6559 59.7815 59.8815 60.1448 60.1744 60.2880 60.4382 60.9136 61.0935 61.4894 61.5985 61.8230 62.0627 62.3701 62.3782 62.5988 62.7119 62.7781 63.3706 63.4795 63.8353 63.8905 64.0023 64.3584 64.7239 64.9491 65.1847 65.4298 65.7313 65.8513 66.2295 66.4595 66.6423 66.8750 67.0779 67.2934 67.3922 67.7108 67.8360 68.0215 68.1586 68.2152 68.3229 68.7579 68.9096 69.1460 69.4359 69.5470 69.8379 70.3129 70.4120 70.4688 70.5957 70.7746 70.8352 70.9906 71.1355 71.2929 71.7918 72.1088 72.3978 72.6090 72.7779 72.9657 73.0961 73.4552 73.5870 73.9497 74.3161 74.4423 74.6811 74.8577 74.9740 75.1613 75.5093 75.6240 75.8053 75.9699 76.0113 76.1209 76.3571 76.4454 76.5230 76.8760 76.9640 77.1995 77.2422 77.2676 77.5418 77.6737 77.7651 77.9071 77.9858 78.2935 78.5384 78.7968 78.8685 78.9122 78.9584 79.1551 79.2062 79.2472 79.3816 79.4493 79.5220 79.7332 79.8793 80.1088 80.2214 80.3183 80.4866 80.6913 80.7679 80.8429 80.9203 81.0150 81.3103 81.4355 81.4564 82.0291 82.1472 82.4108 82.4465 82.5177 82.6821 82.8972 82.9991 83.1113 83.3021 83.4123 83.4655 83.6225 83.6446 83.8750 83.9144 84.1080 84.2640 84.4237 84.4570 84.5723 84.6138 84.8321 84.8792 84.9671 85.0837 85.2151 85.2936 85.4042 85.5684 85.6154 85.6640 85.8410 85.9452 86.0541 86.1186 86.2474 86.2977 86.3876 86.5894 86.6876 86.8016 86.9382 87.0282 87.1585 87.3109 87.4099 87.5909 87.8272 87.9378 88.0897 88.1203 88.3670 88.5350 88.5918 88.6745 88.9242 89.0054 89.0763 89.1906 89.2371 89.5311 89.6630 89.7979 89.8737 89.9639 90.0164 90.2842 90.3064 90.5222 90.6944 90.8025 90.8996 91.0338 91.1882 91.4192 91.4530 91.6168 91.6527 91.6964 91.8245 91.9480 92.1861 92.2568 92.3819 92.4061 92.6473 92.7927 92.8353 92.9491 93.0112 93.1118 93.2926 93.3543 93.4414 93.5071 93.6121 93.7683 93.8764 93.9140 94.0367 94.1411 94.3395 94.5621 94.7057 94.8131 94.8835 95.0712 95.2086 95.2702 95.3406 95.6251 95.6847 95.7716 95.9179 96.1609 96.3134 96.3560 96.4688 96.6304 96.9537 96.9784 97.0443 97.1056 97.2049 97.4157 97.5133 97.5897 97.7661 97.8214 97.9272 98.0381 98.2495 98.2865 98.5586 98.6519 98.7263 98.8318 98.8996 99.0731 99.3212 99.4399 99.5401 99.5709 99.8887 100.0410 100.0939 100.3766 100.7516 100.8454 101.1114 101.3161 101.3711 101.5634 101.7082 101.8668 102.1328 102.2857 102.5326 102.6388 102.8127 102.8649 103.0589 103.1005 103.1592 103.4718 103.5973 103.7442 103.8346 103.9468 103.9852 104.2362 104.3102 104.4684 104.6194 104.6855 104.8444 105.0412 105.1846 105.3687 105.5061 105.5902 105.7324 105.8200 105.8711 106.0037 106.1861 106.2896 106.4127 106.6564 106.7836 106.8926 106.9971 107.3147 107.4223 107.5307 107.7335 107.7761 107.8850 108.0226 108.0355 108.1616 108.3536 108.6345 108.7293 108.9792 109.0271 109.1063 109.2803 109.3170 109.6374 109.7044 109.9131 110.1291 110.2248 110.3169 110.5182 110.5931 110.8763 110.9111 111.0285 111.1507 111.3007 111.4955 111.5993 111.8952 112.0609 112.4339 112.4988 112.6101 112.8352 112.8951 112.9947 113.1575 113.1933 113.4306 113.6981 113.9965 114.0528 114.2041 114.2763 114.3045 114.5799 114.6737 114.8160 114.9086 114.9253 115.0001 115.1512 115.4150 115.5017 115.5259 115.6364 115.7210 115.7482 115.9172 116.1881 116.2243 116.3288 116.5189 116.6456 116.8040 116.9765 117.1308 117.3514 117.4301 117.5641 117.6382 117.6632 117.7741 118.0329 118.1841 118.3042 118.5876 118.8066 118.9682 119.0527 119.1800 119.1926 119.4424 119.5668 119.9872 120.0588 120.2451 120.6265 120.7139 120.9334 121.1796 121.4638 121.5044 121.7462 121.7968 121.8972 121.9913 122.1233 122.3798 122.5263 122.7609 122.8709 123.0674 123.1581 123.6021 123.6866 124.2394 124.5367 124.7208 125.3465 125.4270 125.8083 126.1659 126.3512 126.3549 126.5180 126.8913 127.2378 127.4809 127.6296 128.1246 128.2244 128.4877 128.5106 128.7019 128.7285 128.7663 129.0030 129.0188 129.2506 129.3324 129.4660 129.6772 129.7823 129.8444 130.0630 130.1788 130.3406 130.4821 130.5297 130.5977 130.6723 130.8658 131.0090 131.1541 131.3030 131.6105 131.7817 132.0819 132.2339 132.3765 132.4430 132.5691 132.8408 132.9855 133.1477 133.3354 133.4172 133.7244 133.7492 133.9392 133.9655 134.0304 134.3937 134.5443 134.6107 134.8717 135.4422 135.6670 135.7966 136.0567 136.2143 136.3828 136.5771 136.9836 137.4762 137.6055 137.6788 137.7682 138.0386 138.4105 138.6827 138.8250 139.1587 139.2989 139.8176 139.9536 140.1267 140.2104 140.2703 140.7934 140.9628 141.2924 141.6915 141.7709 142.0073 142.0856 142.3437 142.4962 142.5535 142.6389 142.8197 143.0959 143.6248 143.7944 143.9372 144.2400 144.3749 144.5196 144.6550 144.8261 144.8953 145.0551 145.2688 145.4105 145.4852 145.7502 145.8055 146.0048 146.1350 146.2675 146.3971 146.7614 146.9300 146.9973 147.2933 147.5607 147.5960 148.0365 148.2800 148.3012 148.4371 148.5033 148.5555 148.6495 148.8457 148.8893 148.9753 149.2987 149.3618 149.4594 149.5802 149.9419 150.0417 150.2838 150.4035 150.6089 150.8767 150.9885 151.1199 151.4917 151.6512 151.7308 151.8276 152.0700 152.2850 152.8588 153.0683 153.2467 153.5290 154.1771 154.5775 154.5994 154.7025 155.1308 155.4187 155.7129 155.7839 156.0853 156.1899 156.4683 156.7706 157.1370 157.3606 157.5119 157.7690 157.8263 157.9260 158.0839 158.3031 158.6562 158.7249 158.8512 159.1473 159.6710 159.8254 160.5358 160.6466 160.9376 161.6019 161.9363 161.9767 162.9273 163.4781 164.1992 164.2186 164.4750 165.6033 166.4033 166.4866 167.6299 167.6646 168.5742 169.0395 169.3793 169.5523 170.5890 171.1590 171.9229 172.2813 172.7679 173.2916 175.5620 177.1435 177.7399 178.5174 179.9253 181.0662 181.3031 182.1944 183.5672 185.3798 185.8326 186.3402 186.9726 188.1359 188.4849 188.6042 189.0281 190.5915 192.3917 193.4806 195.9390 196.8815 196.9608 198.0814 200.7574 203.5405 207.6207 208.8238 216.2958 619.2284 622.3766 627.0858 631.2898 632.4863 633.4002 633.8306 634.8439 636.4445 637.4966 638.1192 639.9171 641.4244 646.1090 646.1623 647.9149 648.2758 649.7036 651.4620 659.4167 872.9032 873.5973 883.0030 886.4936 893.6522 900.6057 904.8554 1198.7048 1208.0546 1214.9663</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="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.324847 -0.198154 -0.427236 -0.166943 -0.343475 0.082798 -0.136421 -0.172205 -0.145434 -0.108984 0.238987 -0.301985 -0.251030 -0.303913 0.494115 0.257953 0.088003 0.202092 0.070102 0.045158 -0.182213 0.085978 -0.164334 -0.096276 -0.146995 -0.157799 -0.137230 -0.132948 -0.113994 -0.139721 0.093946 0.118126 0.088816 0.080646 0.096213 0.096585 0.118546 0.094730 0.089447 0.152386 0.097765 0.101776 0.153964 0.119041 0.132046 0.117492 0.110205 0.126361 0.122831 0.126711 0.124391 0.107041 0.117886</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">8.3248 8.1982 8.4272 7.1669 7.3435 6.9172 7.1364 7.1722 7.1454 7.1090 5.7610 6.3020 6.2510 6.3039 5.5059 5.7420 5.9120 5.7979 5.9299 5.9548 6.1822 5.9140 6.1643 6.0963 6.1470 6.1578 6.1372 6.1329 6.1140 6.1397 0.9061 0.8819 0.9112 0.9194 0.9038 0.9034 0.8815 0.9053 0.9106 0.8476 0.9022 0.8982 0.8460 0.8810 0.8680 0.8825 0.8898 0.8736 0.8772 0.8733 0.8756 0.8930 0.8821</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.3248 -0.1982 -0.4272 -0.1669 -0.3435 0.0828 -0.1364 -0.1722 -0.1454 -0.1090 0.2390 -0.3020 -0.2510 -0.3039 0.4941 0.2580 0.0880 0.2021 0.0701 0.0452 -0.1822 0.0860 -0.1643 -0.0963 -0.1470 -0.1578 -0.1372 -0.1329 -0.1140 -0.1397 0.0939 0.1181 0.0888 0.0806 0.0962 0.0966 0.1185 0.0947 0.0894 0.1524 0.0978 0.1018 0.1540 0.1190 0.1320 0.1175 0.1102 0.1264 0.1228 0.1267 0.1244 0.1070 0.1179</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1085 2.0143 2.0725 3.1722 3.0255 3.3542 2.8858 2.9396 2.7737 2.8473 3.8757 3.9074 3.9111 3.9079 4.2735 4.0429 3.9036 3.8312 3.5879 3.8670 3.9407 4.1693 3.9056 3.9789 4.0225 4.0167 3.9819 3.9694 3.9623 3.8734 1.0089 1.0188 1.0063 1.0100 1.0109 1.0110 1.0183 1.0089 1.0065 1.0522 1.0243 0.9943 1.0297 1.0124 1.0028 1.0328 1.0152 1.0019 1.0024 0.9993 1.0109 0.9950 0.9980</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1085 2.0143 2.0725 3.1722 3.0255 3.3542 2.8858 2.9396 2.7737 2.8473 3.8757 3.9074 3.9111 3.9079 4.2735 4.0429 3.9036 3.8312 3.5879 3.8670 3.9407 4.1693 3.9056 3.9789 4.0225 4.0167 3.9819 3.9694 3.9623 3.8734 1.0089 1.0188 1.0063 1.0100 1.0109 1.0110 1.0183 1.0089 1.0065 1.0522 1.0243 0.9943 1.0297 1.0124 1.0028 1.0328 1.0152 1.0019 1.0024 0.9993 1.0109 0.9950 0.9980</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">-0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 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="56">0.8652 1.1855 0.9034 0.9458 1.8738 1.1680 1.0609 0.9524 1.4268 1.4963 1.0592 1.2736 0.8984 1.7886 1.1770 1.6095 1.4603 0.1154 0.9676 0.9543 0.9673 0.9875 0.9876 0.9806 0.9873 0.9892 0.9891 0.9876 0.9875 0.9805 1.4047 0.9246 1.3946 0.9029 1.0607 1.3565 1.3462 1.0104 0.9812 1.4484 0.9477 1.4125 0.9802 0.9812 1.4760 0.9675 1.4843 0.9711 1.4332 0.9751 1.4219 0.9772 0.9726 0.9769 0.9723 0.9690</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 10 0 14 1 6 1 19 2 14 3 14 3 15 3 39 4 15 4 16 5 8 5 21 5 29 6 17 7 9 7 21 8 9 8 21 10 11 10 12 10 13 11 30 11 31 11 32 12 33 12 34 12 35 13 36 13 37 13 38 15 20 16 19 16 22 17 18 17 21 18 24 18 25 19 40 19 41 20 23 20 42 22 23 22 43 23 44 24 26 24 45 25 27 25 46 26 28 26 47 27 28 27 48 28 49 29 50 29 51 29 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026630457</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.996870476675</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-28.27061 28.02846 -0.24215 8.29838 -7.30391 0.99446 -18.40917 16.18766 -2.22151</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.44596</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.21713</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
