<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.038434"
                        y3="-1.66396"
                        z3="-1.789355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.233063"
                        y3="2.363065"
                        z3="0.395915"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.014207"
                        y3="1.007521"
                        z3="-1.398136"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.237554"
                        y3="-1.45345"
                        z3="0.317853"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.682062"
                        y3="1.29083"
                        z3="0.067626"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.552143"
                        y3="0.367492"
                        z3="-0.625668"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.941851"
                        y3="0.332494"
                        z3="0.036468"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.909209"
                        y3="-1.015722"
                        z3="-0.755143"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.241351"
                        y3="-2.518091"
                        z3="0.287639"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.946176"
                        y3="-0.173262"
                        z3="1.475251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.925438"
                        y3="-0.466677"
                        z3="-0.809298"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.128807"
                        y3="-1.8743"
                        z3="0.247174"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.43554"
                        y3="-3.467698"
                        z3="1.4587"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.436565"
                        y3="1.52251"
                        z3="-0.388336"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.868942"
                        y3="-1.852763"
                        z3="-0.930592"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.635412"
                        y3="-1.200375"
                        z3="1.354765"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.578434"
                        y3="-0.482506"
                        z3="0.099943"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.074063"
                        y3="-1.16864"
                        z3="-1.003086"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.842567"
                        y3="-0.52061"
                        z3="1.281644"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.582916"
                        y3="2.724835"
                        z3="0.020401"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.861829"
                        y3="0.288037"
                        z3="0.009579"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.559966"
                        y3="3.827824"
                        z3="-1.017893"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.28056"
                        y3="3.144939"
                        z3="1.294972"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.699582"
                        y3="0.711976"
                        z3="-1.653384"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.279388"
                        y3="1.374126"
                        z3="0.042543"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.391497"
                        y3="-3.074617"
                        z3="-0.636971"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.934265"
                        y3="-0.022838"
                        z3="1.91113"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.728751"
                        y3="-1.240443"
                        z3="1.529219"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.233797"
                        y3="0.346831"
                        z3="2.118266"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.943415"
                        y3="-0.123712"
                        z3="-1.844501"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.933452"
                        y3="-0.358838"
                        z3="-0.408436"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.690817"
                        y3="-1.532233"
                        z3="-0.810252"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.163309"
                        y3="-0.822662"
                        z3="1.103991"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.006365"
                        y3="1.758799"
                        z3="0.90082"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.370486"
                        y3="-2.952145"
                        z3="2.417689"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.326006"
                        y3="-4.246953"
                        z3="1.443766"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.411694"
                        y3="-3.948988"
                        z3="1.401465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.493545"
                        y3="-2.366804"
                        z3="-1.807797"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.084047"
                        y3="-1.18963"
                        z3="2.288111"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.624335"
                        y3="-1.158269"
                        z3="-1.936906"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.211628"
                        y3="0.001707"
                        z3="2.156432"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.083048"
                        y3="1.842709"
                        z3="-0.385028"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.835023"
                        y3="1.008467"
                        z3="-0.809311"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.712321"
                        y3="-0.370536"
                        z3="-0.175121"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.062106"
                        y3="0.837063"
                        z3="0.929064"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.060182"
                        y3="3.519231"
                        z3="-1.93584"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.582547"
                        y3="4.102249"
                        z3="-1.278296"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.061373"
                        y3="4.719841"
                        z3="-0.635357"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.831459"
                        y3="4.042577"
                        z3="1.723554"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.257418"
                        y3="2.353624"
                        z3="2.044709"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.32581"
                        y3="3.364676"
                        z3="1.078164"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <formula concise="C18H28N2O3">
                  <atomArray count="18 28 2 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.20419999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.0384,-1.664,-1.7894;-.2331,2.3631,.3959;-.0142,1.0075,-1.3981;1.2376,-1.4534,.3179;1.6821,1.2908,.0676;2.5521,.3675,-.6257;3.9419,.3325,.0365;1.9092,-1.0157,-.7551;.2414,-2.5181,.2876;3.9462,-.1733,1.4753;4.9254,-.4667,-.8093;-1.1288,-1.8743,.2472;.4355,-3.4677,1.4587;.4366,1.5225,-.3883;-1.8689,-1.8528,-.9306;-1.6354,-1.2004,1.3548;-3.5784,-.4825,.0999;-3.0741,-1.1686,-1.0031;-2.8426,-.5206,1.2816;-1.5829,2.7248,.0204;-4.8618,.288,.0096;-1.56,3.8278,-1.0179;-2.2806,3.1449,1.295;2.6996,.712,-1.6534;4.2794,1.3741,.0425;.3915,-3.0746,-.637;4.9343,-.0228,1.9111;3.7288,-1.2404,1.5292;3.2338,.3468,2.1183;4.9434,-.1237,-1.8445;5.9335,-.3588,-.4084;4.6908,-1.5322,-.8103;1.1633,-.8227,1.104;2.0064,1.7588,.9008;.3705,-2.9521,2.4177;-.326,-4.247,1.4438;1.4117,-3.949,1.4015;-1.4935,-2.3668,-1.8078;-1.084,-1.1896,2.2881;-3.6243,-1.1583,-1.9369;-3.2116,.0017,2.1564;-2.083,1.8427,-.385;-4.835,1.0085,-.8093;-5.7123,-.3705,-.1751;-5.0621,.8371,.9291;-1.0602,3.5192,-1.9358;-2.5825,4.1022,-1.2783;-1.0614,4.7198,-.6354;-1.8315,4.0426,1.7236;-2.2574,2.3536,2.0447;-3.3258,3.3647,1.0782;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1435</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">174</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1105</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2137.9771020508 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">5.176e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.419 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">0.198 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.622 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="2.03843381"
                                 y3="-1.66396006"
                                 z3="-1.78935512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2330633"
                                 y3="2.3630649"
                                 z3="0.39591543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.01420712"
                                 y3="1.00752057"
                                 z3="-1.39813573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.2375545"
                                 y3="-1.45345009"
                                 z3="0.31785265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.68206166"
                                 y3="1.29082978"
                                 z3="0.06762624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.55214286"
                                 y3="0.36749196"
                                 z3="-0.62566756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.94185141"
                                 y3="0.33249388"
                                 z3="0.03646842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.90920863"
                                 y3="-1.01572196"
                                 z3="-0.75514315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.24135057"
                                 y3="-2.51809096"
                                 z3="0.28763933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.94617635"
                                 y3="-0.17326227"
                                 z3="1.47525064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.92543833"
                                 y3="-0.46667698"
                                 z3="-0.80929807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.12880713"
                                 y3="-1.87430032"
                                 z3="0.2471745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.43553957"
                                 y3="-3.46769824"
                                 z3="1.45870029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.43656527"
                                 y3="1.5225098"
                                 z3="-0.38833582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.86894214"
                                 y3="-1.85276294"
                                 z3="-0.93059183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.63541192"
                                 y3="-1.20037531"
                                 z3="1.35476531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.57843382"
                                 y3="-0.48250566"
                                 z3="0.09994271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.07406293"
                                 y3="-1.16863997"
                                 z3="-1.00308561">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.84256742"
                                 y3="-0.52060964"
                                 z3="1.28164389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.58291582"
                                 y3="2.72483469"
                                 z3="0.02040103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.86182929"
                                 y3="0.28803743"
                                 z3="0.00957949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.55996555"
                                 y3="3.82782421"
                                 z3="-1.01789349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.28056023"
                                 y3="3.14493898"
                                 z3="1.29497175">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.69958209"
                                 y3="0.71197617"
                                 z3="-1.65338449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.27938829"
                                 y3="1.37412632"
                                 z3="0.04254288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.39149685"
                                 y3="-3.07461745"
                                 z3="-0.63697113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.93426511"
                                 y3="-0.02283787"
                                 z3="1.9111299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7287505"
                                 y3="-1.24044305"
                                 z3="1.52921928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.23379702"
                                 y3="0.34683121"
                                 z3="2.11826562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.94341501"
                                 y3="-0.12371196"
                                 z3="-1.84450099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.93345239"
                                 y3="-0.35883761"
                                 z3="-0.40843579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.69081651"
                                 y3="-1.53223338"
                                 z3="-0.81025201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.16330895"
                                 y3="-0.8226619"
                                 z3="1.1039915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.00636511"
                                 y3="1.7587991"
                                 z3="0.9008205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.37048603"
                                 y3="-2.95214541"
                                 z3="2.41768864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.32600607"
                                 y3="-4.24695347"
                                 z3="1.44376636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.41169406"
                                 y3="-3.94898773"
                                 z3="1.40146488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.49354532"
                                 y3="-2.36680361"
                                 z3="-1.80779737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.08404719"
                                 y3="-1.18963037"
                                 z3="2.28811125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.62433544"
                                 y3="-1.1582692"
                                 z3="-1.93690643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.21162822"
                                 y3="0.00170693"
                                 z3="2.15643248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.08304844"
                                 y3="1.84270851"
                                 z3="-0.38502826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.8350226"
                                 y3="1.00846681"
                                 z3="-0.809311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.71232082"
                                 y3="-0.37053577"
                                 z3="-0.17512055">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.06210621"
                                 y3="0.83706319"
                                 z3="0.92906392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.06018172"
                                 y3="3.51923075"
                                 z3="-1.93584048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.58254739"
                                 y3="4.10224876"
                                 z3="-1.27829612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.06137274"
                                 y3="4.71984113"
                                 z3="-0.63535736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.83145911"
                                 y3="4.04257652"
                                 z3="1.72355368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.25741833"
                                 y3="2.35362402"
                                 z3="2.04470936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.32581027"
                                 y3="3.36467569"
                                 z3="1.07816354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                        </bondArray>
                        <formula concise="C18H28N2O3">
                           <atomArray count="18 28 2 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.20419999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.0384,-1.664,-1.7894;-.2331,2.3631,.3959;-.0142,1.0075,-1.3981;1.2376,-1.4535,.3179;1.6821,1.2908,.0676;2.5521,.3675,-.6257;3.9419,.3325,.0365;1.9092,-1.0157,-.7551;.2414,-2.5181,.2876;3.9462,-.1733,1.4753;4.9254,-.4667,-.8093;-1.1288,-1.8743,.2472;.4355,-3.4677,1.4587;.4366,1.5225,-.3883;-1.8689,-1.8528,-.9306;-1.6354,-1.2004,1.3548;-3.5784,-.4825,.0999;-3.0741,-1.1686,-1.0031;-2.8426,-.5206,1.2816;-1.5829,2.7248,.0204;-4.8618,.288,.0096;-1.56,3.8278,-1.0179;-2.2806,3.1449,1.295;2.6996,.712,-1.6534;4.2794,1.3741,.0425;.3915,-3.0746,-.637;4.9343,-.0228,1.9111;3.7288,-1.2404,1.5292;3.2338,.3468,2.1183;4.9434,-.1237,-1.8445;5.9335,-.3588,-.4084;4.6908,-1.5322,-.8103;1.1633,-.8227,1.104;2.0064,1.7588,.9008;.3705,-2.9521,2.4177;-.326,-4.247,1.4438;1.4117,-3.949,1.4015;-1.4935,-2.3668,-1.8078;-1.084,-1.1896,2.2881;-3.6243,-1.1583,-1.9369;-3.2116,.0017,2.1564;-2.083,1.8427,-.385;-4.835,1.0085,-.8093;-5.7123,-.3705,-.1751;-5.0621,.8371,.9291;-1.0602,3.5192,-1.9358;-2.5825,4.1022,-1.2783;-1.0614,4.7198,-.6354;-1.8315,4.0426,1.7236;-2.2574,2.3536,2.0447;-3.3258,3.3647,1.0782;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.038434"
                        y3="-1.66396"
                        z3="-1.789355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.233063"
                        y3="2.363065"
                        z3="0.395915"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.014207"
                        y3="1.007521"
                        z3="-1.398136"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.237554"
                        y3="-1.45345"
                        z3="0.317853"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.682062"
                        y3="1.29083"
                        z3="0.067626"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.552143"
                        y3="0.367492"
                        z3="-0.625668"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.941851"
                        y3="0.332494"
                        z3="0.036468"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.909209"
                        y3="-1.015722"
                        z3="-0.755143"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.241351"
                        y3="-2.518091"
                        z3="0.287639"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.946176"
                        y3="-0.173262"
                        z3="1.475251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.925438"
                        y3="-0.466677"
                        z3="-0.809298"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.128807"
                        y3="-1.8743"
                        z3="0.247174"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.43554"
                        y3="-3.467698"
                        z3="1.4587"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.436565"
                        y3="1.52251"
                        z3="-0.388336"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.868942"
                        y3="-1.852763"
                        z3="-0.930592"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.635412"
                        y3="-1.200375"
                        z3="1.354765"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.578434"
                        y3="-0.482506"
                        z3="0.099943"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.074063"
                        y3="-1.16864"
                        z3="-1.003086"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.842567"
                        y3="-0.52061"
                        z3="1.281644"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.582916"
                        y3="2.724835"
                        z3="0.020401"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.861829"
                        y3="0.288037"
                        z3="0.009579"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.559966"
                        y3="3.827824"
                        z3="-1.017893"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.28056"
                        y3="3.144939"
                        z3="1.294972"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.699582"
                        y3="0.711976"
                        z3="-1.653384"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.279388"
                        y3="1.374126"
                        z3="0.042543"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.391497"
                        y3="-3.074617"
                        z3="-0.636971"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.934265"
                        y3="-0.022838"
                        z3="1.91113"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.728751"
                        y3="-1.240443"
                        z3="1.529219"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.233797"
                        y3="0.346831"
                        z3="2.118266"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.943415"
                        y3="-0.123712"
                        z3="-1.844501"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.933452"
                        y3="-0.358838"
                        z3="-0.408436"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.690817"
                        y3="-1.532233"
                        z3="-0.810252"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.163309"
                        y3="-0.822662"
                        z3="1.103991"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.006365"
                        y3="1.758799"
                        z3="0.90082"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.370486"
                        y3="-2.952145"
                        z3="2.417689"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.326006"
                        y3="-4.246953"
                        z3="1.443766"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.411694"
                        y3="-3.948988"
                        z3="1.401465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.493545"
                        y3="-2.366804"
                        z3="-1.807797"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.084047"
                        y3="-1.18963"
                        z3="2.288111"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.624335"
                        y3="-1.158269"
                        z3="-1.936906"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.211628"
                        y3="0.001707"
                        z3="2.156432"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.083048"
                        y3="1.842709"
                        z3="-0.385028"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.835023"
                        y3="1.008467"
                        z3="-0.809311"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.712321"
                        y3="-0.370536"
                        z3="-0.175121"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.062106"
                        y3="0.837063"
                        z3="0.929064"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.060182"
                        y3="3.519231"
                        z3="-1.93584"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.582547"
                        y3="4.102249"
                        z3="-1.278296"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.061373"
                        y3="4.719841"
                        z3="-0.635357"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.831459"
                        y3="4.042577"
                        z3="1.723554"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.257418"
                        y3="2.353624"
                        z3="2.044709"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.32581"
                        y3="3.364676"
                        z3="1.078164"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <formula concise="C18H28N2O3">
                  <atomArray count="18 28 2 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.20419999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.0384,-1.664,-1.7894;-.2331,2.3631,.3959;-.0142,1.0075,-1.3981;1.2376,-1.4534,.3179;1.6821,1.2908,.0676;2.5521,.3675,-.6257;3.9419,.3325,.0365;1.9092,-1.0157,-.7551;.2414,-2.5181,.2876;3.9462,-.1733,1.4753;4.9254,-.4667,-.8093;-1.1288,-1.8743,.2472;.4355,-3.4677,1.4587;.4366,1.5225,-.3883;-1.8689,-1.8528,-.9306;-1.6354,-1.2004,1.3548;-3.5784,-.4825,.0999;-3.0741,-1.1686,-1.0031;-2.8426,-.5206,1.2816;-1.5829,2.7248,.0204;-4.8618,.288,.0096;-1.56,3.8278,-1.0179;-2.2806,3.1449,1.295;2.6996,.712,-1.6534;4.2794,1.3741,.0425;.3915,-3.0746,-.637;4.9343,-.0228,1.9111;3.7288,-1.2404,1.5292;3.2338,.3468,2.1183;4.9434,-.1237,-1.8445;5.9335,-.3588,-.4084;4.6908,-1.5322,-.8103;1.1633,-.8227,1.104;2.0064,1.7588,.9008;.3705,-2.9521,2.4177;-.326,-4.247,1.4438;1.4117,-3.949,1.4015;-1.4935,-2.3668,-1.8078;-1.084,-1.1896,2.2881;-3.6243,-1.1583,-1.9369;-3.2116,.0017,2.1564;-2.083,1.8427,-.385;-4.835,1.0085,-.8093;-5.7123,-.3705,-.1751;-5.0621,.8371,.9291;-1.0602,3.5192,-1.9358;-2.5825,4.1022,-1.2783;-1.0614,4.7198,-.6354;-1.8315,4.0426,1.7236;-2.2574,2.3536,2.0447;-3.3258,3.3647,1.0782;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3030</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2310.9199</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1362.0119</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1038.15383160</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2137.97710205</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3176.13093365</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5662.14620804</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2486.01527438</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05702975</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2071.56014211</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1033.40631051</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00459405</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">86.999908482217</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">86.999908482217</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">173.999816964434</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-101.567710210992</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1105">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1105">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1105"
                            units="nonsi:electronvolt">-524.5186 -522.8099 -522.6252 -393.1987 -393.0654 -283.8778 -282.5856 -281.2249 -280.9385 -280.7763 -279.9522 -279.8906 -279.8102 -279.6129 -279.6084 -279.5461 -279.5369 -279.2269 -279.2026 -279.1673 -279.1500 -279.1219 -279.1031 -33.6663 -31.7422 -31.0330 -28.9567 -28.4613 -26.6651 -25.4176 -24.7129 -24.6349 -23.5290 -23.4095 -22.4828 -21.8606 -21.6817 -21.6441 -20.5141 -19.9955 -19.6298 -19.2658 -18.7333 -18.5185 -18.2269 -17.8918 -17.0871 -16.6882 -16.2184 -16.0873 -15.7337 -15.4356 -15.3345 -15.0522 -15.0117 -14.8522 -14.5090 -14.2485 -14.2266 -14.0884 -13.9801 -13.9144 -13.8147 -13.4093 -13.1880 -13.1069 -13.0216 -12.9015 -12.8335 -12.7542 -12.7452 -12.3588 -12.2536 -12.1672 -11.7804 -11.7628 -11.6633 -11.5954 -11.5198 -11.4212 -10.9566 -10.6725 -10.3642 -9.7288 -9.5627 -9.2740 -8.7287 1.5936 1.7408 2.6090 3.0289 3.2036 3.4418 3.7300 3.8111 4.1401 4.2687 4.3126 4.4535 4.6663 4.7042 4.8610 4.9085 5.0878 5.1146 5.2774 5.3080 5.4578 5.6168 5.7239 5.8079 5.8369 5.9776 6.1276 6.1426 6.3158 6.3580 6.4605 6.5041 6.6162 6.7379 6.7860 6.9287 7.1150 7.1910 7.2384 7.2795 7.4084 7.4774 7.7210 7.8186 7.9167 8.0338 8.1507 8.2672 8.3719 8.4207 8.4860 8.6479 8.9145 8.9587 9.0353 9.2373 9.4443 9.5715 9.7214 9.8738 9.8964 10.0623 10.1626 10.2479 10.4733 10.6029 10.6511 10.7872 10.9558 11.0832 11.1656 11.2355 11.2610 11.3700 11.4993 11.7788 12.0171 12.0938 12.1569 12.4041 12.4498 12.6342 12.7418 12.7949 12.8610 12.9212 13.1722 13.2501 13.3182 13.5873 13.6382 13.6881 13.7351 13.8118 13.8506 13.9421 14.0383 14.1797 14.2623 14.3018 14.3797 14.4828 14.5475 14.6383 14.7223 14.7641 14.8884 14.9413 14.9897 15.0736 15.1360 15.2104 15.2993 15.3505 15.4830 15.5289 15.6138 15.6909 15.8750 15.9672 16.0317 16.1848 16.2705 16.2823 16.4890 16.5349 16.7579 16.7626 16.9107 17.0214 17.1320 17.1655 17.3537 17.4968 17.7470 17.8105 17.9573 18.0539 18.1466 18.4137 18.5591 18.6603 18.8588 18.8889 19.1470 19.3184 19.5472 19.6739 19.7893 20.0115 20.1478 20.2663 20.3269 20.4890 20.7225 20.8417 20.9479 21.3042 21.4946 21.5529 21.7829 21.8609 22.0029 22.1327 22.2787 22.3813 22.6265 22.7216 22.9985 23.1190 23.2508 23.3100 23.4895 23.6929 23.9426 24.2246 24.3575 24.5903 24.6998 24.8393 24.9249 24.9659 25.2086 25.4171 25.4961 25.6329 25.9675 26.0081 26.0432 26.1530 26.4923 26.6931 26.8475 26.9523 27.0805 27.2584 27.3147 27.4892 27.6748 27.8357 27.8536 27.9541 28.1224 28.3078 28.4954 28.6672 28.8253 28.9676 28.9984 29.1398 29.1769 29.3280 29.4490 29.5833 29.6580 29.8893 29.9296 30.0810 30.2476 30.3261 30.4462 30.7275 30.7788 30.8443 30.9758 31.0741 31.2565 31.3320 31.5776 31.6588 31.8749 31.8956 32.1310 32.2768 32.4380 32.4632 32.6808 32.7411 33.0631 33.1241 33.3781 33.4535 33.5566 33.7705 33.8510 33.9238 34.0749 34.3768 34.5179 34.6035 34.7400 34.8601 34.9088 35.1227 35.1847 35.4268 35.5883 35.6914 35.8303 36.0416 36.2353 36.3239 36.5035 36.7889 36.9508 36.9697 37.0589 37.2074 37.4190 37.4310 37.6403 37.7531 37.8502 37.9733 38.2447 38.2706 38.4898 38.6312 38.8285 38.9248 39.1298 39.2629 39.3259 39.4611 39.6946 39.7742 40.0192 40.2197 40.3126 40.4850 40.5368 40.6461 40.7676 40.9957 41.1354 41.1689 41.3870 41.4507 41.5432 41.6582 41.7549 41.9730 41.9971 42.1964 42.2133 42.4934 42.5891 42.6966 42.8512 42.9738 43.0959 43.2073 43.3059 43.5046 43.6271 43.6997 43.8922 44.0435 44.1098 44.2037 44.3085 44.5317 44.5666 44.7499 44.8470 45.0489 45.0971 45.1240 45.2280 45.3103 45.5614 45.6173 45.7263 45.9433 46.0415 46.1144 46.2639 46.3770 46.6125 46.7157 46.8683 46.9458 47.1010 47.2188 47.3518 47.6429 47.7285 47.9435 48.2068 48.3189 48.5478 48.7609 48.7842 48.9478 49.1333 49.3090 49.4136 49.6050 49.9374 50.2461 50.5543 50.7021 51.0930 51.4802 51.5975 51.7743 52.0246 52.0982 52.5375 52.6888 52.8220 53.0510 53.3500 53.6893 54.1008 54.4338 54.6563 54.9577 55.4555 55.7076 55.8903 56.1639 56.3356 56.4772 56.8141 57.0287 57.3945 57.5005 57.6372 58.1413 58.3604 58.4874 58.5661 58.8126 59.0280 59.1658 59.4369 59.5220 59.6366 60.0405 60.6448 60.7073 61.0310 61.1749 61.2668 61.4544 61.6543 61.9589 62.4642 62.7750 63.1300 63.4239 63.4448 63.5196 63.6014 64.1604 64.3960 64.4288 64.5978 64.9971 65.3515 65.6418 65.7572 66.0315 66.3913 66.6834 66.9379 67.4257 67.7634 67.8930 68.2074 68.3152 68.5623 68.9250 69.3029 69.4821 69.9399 70.0173 70.2093 70.3313 70.4910 70.8334 71.0116 71.2846 71.5733 71.8961 71.9797 72.0148 72.3650 72.4611 72.6543 72.8314 73.1126 73.2156 73.4469 73.5630 73.8606 74.0552 74.2609 74.5657 75.0451 75.3060 75.4358 75.9921 76.2141 76.2750 76.3971 76.6684 76.8647 76.9672 77.3175 77.4862 77.7156 77.7989 77.9823 78.2850 78.2891 78.6117 78.7162 78.8718 79.2038 79.3612 79.4318 79.4654 79.5812 79.5922 79.7817 79.8633 80.0029 80.1681 80.2394 80.2758 80.3888 80.5143 80.5580 80.8180 80.8472 80.9142 81.0188 81.3801 81.5915 81.7187 81.8883 82.0207 82.2007 82.5171 82.7629 82.8012 82.8908 82.9522 83.0848 83.3280 83.5404 83.6106 83.7865 83.9861 84.1687 84.1823 84.3909 84.5669 84.6559 84.8473 84.8706 85.0036 85.1174 85.2547 85.3868 85.5019 85.7398 85.8785 85.9705 86.0331 86.2204 86.3556 86.4282 86.5272 86.6333 86.8301 86.9940 87.2065 87.3083 87.3704 87.4828 87.6012 87.9105 88.0035 88.0827 88.1913 88.5062 88.6265 88.7326 88.8385 89.0366 89.1272 89.2457 89.2799 89.4138 89.6204 89.7167 89.9080 89.9830 90.0480 90.3002 90.4651 90.4981 90.7542 90.8798 91.1162 91.2609 91.4407 91.5624 91.7176 91.8410 91.9471 92.0846 92.1911 92.2891 92.5575 92.8901 92.9491 93.0528 93.2052 93.2329 93.4069 93.4871 93.6011 93.8032 93.9244 94.0030 94.3293 94.3353 94.3680 94.4447 94.5687 94.6827 94.8802 94.9088 95.1576 95.1853 95.3684 95.5660 95.6632 95.7492 96.0582 96.3565 96.5166 96.6465 96.7375 96.8698 97.0471 97.0936 97.1740 97.2301 97.4890 97.6028 97.6669 98.0033 98.0795 98.2490 98.4960 98.5901 98.6841 98.7364 98.9088 99.0696 99.0742 99.3434 99.4436 99.4946 99.7024 99.8072 99.8818 99.9535 100.0407 100.2195 100.3587 100.5055 100.6503 100.7946 100.8665 101.0559 101.2491 101.4230 101.4720 101.8153 101.9457 101.9920 102.3065 102.3732 102.6247 102.8662 102.9521 103.2349 103.4363 103.6198 103.6770 103.9273 104.0210 104.1193 104.2778 104.4722 104.6923 104.9203 105.1276 105.2886 105.4279 105.6089 105.8363 105.9723 106.1187 106.1493 106.3777 106.5081 106.6273 106.6866 107.0736 107.2294 107.5995 107.7332 107.7477 107.9364 108.1849 108.4824 108.5360 108.8621 109.0300 109.0568 109.1815 109.4829 109.5516 109.7438 110.0376 110.2676 110.4031 110.5697 110.6450 110.7181 110.7664 110.8129 111.0484 111.1914 111.3250 111.3515 111.5172 111.7051 111.7299 112.1041 112.1832 112.3543 112.5389 112.7268 112.9469 113.0377 113.0723 113.3309 113.4408 113.4999 113.7135 113.7785 113.7954 113.9842 114.0287 114.2598 114.4919 114.5802 114.6707 114.8266 114.9465 115.1317 115.3236 115.4351 115.5284 115.5624 115.7832 115.9638 116.0683 116.2066 116.2525 116.4705 116.5895 116.7924 116.8453 117.0186 117.1142 117.1898 117.2825 117.5298 117.7936 117.9171 117.9665 118.1454 118.2874 118.4952 118.6180 118.6917 119.0192 119.1903 119.3881 119.4511 119.5776 119.7971 119.8459 119.9120 120.2617 120.6130 120.7700 120.9095 120.9542 121.1247 121.3033 121.3844 121.6522 121.8032 121.9432 122.0031 122.1122 122.2706 122.4619 122.9913 123.1156 123.3202 123.5111 123.6570 123.8942 123.9607 124.2831 124.3454 124.6494 124.9030 124.9999 125.4769 125.7057 125.9561 126.2741 126.5108 126.8325 126.9441 127.2610 127.5194 127.5942 127.8288 128.2325 128.3315 128.4404 128.7501 128.9214 128.9697 129.0584 129.3610 129.5190 129.7557 129.9208 130.1519 130.2457 130.5564 130.8400 131.0455 131.1820 131.2481 131.5689 131.7983 132.0476 132.3598 132.6920 132.8354 132.9337 133.0385 133.2115 133.2501 133.3661 133.4970 133.6943 133.9083 134.0936 134.3436 134.4965 134.6999 134.8647 135.1220 135.4095 135.5604 135.8906 136.3253 136.4130 136.8753 137.0039 137.2217 137.3114 137.5868 137.5965 137.8730 138.2748 138.6369 139.0972 139.1856 139.4852 139.8740 140.3855 140.5041 140.7893 140.9405 141.2685 141.4469 141.8381 142.1096 142.4131 142.4472 142.5799 142.9426 143.2754 143.6077 143.8513 144.0274 144.1894 144.4358 144.6801 144.8448 145.0019 145.5215 145.6420 145.7278 145.8425 145.9681 146.1798 146.5433 146.8020 146.8798 147.0468 147.5118 147.5780 147.8099 147.9998 148.1123 148.3634 148.4518 148.7018 148.9022 148.9330 149.1090 149.1444 149.2403 149.4604 149.5720 149.7515 149.9198 150.1803 150.2413 150.6597 150.7830 150.8351 150.9710 151.1298 151.3687 151.9484 151.9994 152.1746 152.4639 152.5905 152.8031 152.8655 153.2941 153.5541 153.6281 153.9744 154.0406 154.5076 154.5236 154.6402 154.9264 155.1001 155.4923 155.9392 156.2016 156.3498 156.5615 156.7947 157.0422 157.3638 157.5139 157.7180 157.8205 158.0231 158.4661 158.6930 158.8018 159.0063 159.1975 159.3411 159.7113 159.8555 160.0712 160.2168 160.6047 160.7881 161.2476 161.5513 162.5164 162.9613 163.2496 164.0624 164.9565 165.3193 166.2972 167.8450 168.0147 168.7888 170.4576 172.2252 172.6399 172.9768 173.5573 175.0812 177.3973 177.8174 178.2673 179.0449 179.7987 181.2352 181.9476 182.3869 182.7170 184.6243 186.4859 187.5530 189.4777 189.7718 190.2989 193.8874 195.2844 196.2096 196.9122 199.1948 200.2917 206.7371 207.9937 622.8290 631.9138 633.5488 633.9207 635.1479 636.0081 636.7510 637.9808 639.0730 644.3012 646.1827 646.6162 647.7271 647.8621 648.4807 649.1690 650.4437 659.3232 903.9039 904.3093 1200.1645 1201.5739 1213.4008</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.552346 -0.343751 -0.553701 -0.168240 -0.232073 0.103851 0.065243 0.252001 0.188493 -0.318654 -0.317732 -0.012916 -0.286146 0.505740 -0.211261 -0.174639 -0.030659 -0.134386 -0.206700 0.186481 -0.222505 -0.268723 -0.274119 0.113052 0.064724 0.075741 0.106820 0.085165 0.099995 0.100668 0.100232 0.085652 0.178603 0.179877 0.093149 0.100524 0.101140 0.139251 0.148167 0.140994 0.145984 0.045431 0.102751 0.115548 0.093833 0.094994 0.099654 0.094882 0.104983 0.098492 0.096439</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.5523 8.3438 8.5537 7.1682 7.2321 5.8961 5.9348 5.7480 5.8115 6.3187 6.3177 6.0129 6.2861 5.4943 6.2113 6.1746 6.0307 6.1344 6.2067 5.8135 6.2225 6.2687 6.2741 0.8869 0.9353 0.9243 0.8932 0.9148 0.9000 0.8993 0.8998 0.9143 0.8214 0.8201 0.9069 0.8995 0.8989 0.8607 0.8518 0.8590 0.8540 0.9546 0.8972 0.8845 0.9062 0.9050 0.9003 0.9051 0.8950 0.9015 0.9036</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.5523 -0.3438 -0.5537 -0.1682 -0.2321 0.1039 0.0652 0.2520 0.1885 -0.3187 -0.3177 -0.0129 -0.2861 0.5057 -0.2113 -0.1746 -0.0307 -0.1344 -0.2067 0.1865 -0.2225 -0.2687 -0.2741 0.1131 0.0647 0.0757 0.1068 0.0852 0.1000 0.1007 0.1002 0.0857 0.1786 0.1799 0.0931 0.1005 0.1011 0.1393 0.1482 0.1410 0.1460 0.0454 0.1028 0.1155 0.0938 0.0950 0.0997 0.0949 0.1050 0.0985 0.0964</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">1.9554 2.0787 1.9350 3.1938 3.1878 3.8057 3.8488 4.1800 3.7578 3.9392 3.9423 3.5684 3.9550 4.3134 3.9275 3.9018 3.6573 3.8803 3.8814 3.7799 3.8938 3.9330 3.9231 1.0323 1.0150 1.0475 1.0049 1.0112 1.0069 1.0046 1.0024 1.0074 1.0110 1.0186 1.0021 1.0054 1.0058 1.0062 1.0000 0.9983 0.9967 1.0355 0.9944 0.9971 1.0034 1.0164 1.0050 1.0076 1.0083 1.0065 1.0035</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">1.9554 2.0787 1.9350 3.1938 3.1878 3.8057 3.8488 4.1800 3.7578 3.9392 3.9423 3.5684 3.9550 4.3134 3.9275 3.9018 3.6573 3.8803 3.8814 3.7799 3.8938 3.9330 3.9231 1.0323 1.0150 1.0475 1.0049 1.0112 1.0069 1.0046 1.0024 1.0074 1.0110 1.0186 1.0021 1.0054 1.0058 1.0062 1.0000 0.9983 0.9967 1.0355 0.9944 0.9971 1.0034 1.0164 1.0050 1.0076 1.0083 1.0065 1.0035</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.8687 1.1883 0.8277 1.7381 1.3067 0.8655 0.9522 0.9307 1.2762 0.9542 0.9535 0.8933 1.0018 0.9210 0.9268 1.0108 0.8878 0.9557 1.0270 0.9933 0.9765 1.0004 0.9964 0.9950 0.9816 1.3279 1.3224 0.9799 0.9947 0.9984 1.4553 1.0076 1.4505 0.9965 1.3576 1.3207 0.9538 1.0035 1.0159 0.9671 0.9415 1.0017 0.9851 0.9801 1.0007 0.9827 0.9868 0.9920 0.9859 0.9942 0.9880</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 7 1 13 1 19 2 13 3 7 3 8 3 32 4 5 4 13 4 33 5 6 5 7 5 23 6 9 6 10 6 24 8 11 8 12 8 25 9 26 9 27 9 28 10 29 10 30 10 31 11 14 11 15 12 34 12 35 12 36 14 17 14 37 15 18 15 38 16 17 16 18 16 20 17 39 18 40 19 21 19 22 19 41 20 42 20 43 20 44 21 45 21 46 21 47 22 48 22 49 22 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.030114739</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1038.183946342898</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.47584 -0.73084 -0.25500 6.09149 -4.45468 1.63681 8.67992 -5.49915 3.18078</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.58629</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.11563</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
