<?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">4.2.1</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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 1 1 1 2 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.380018"
                        y3="-0.704517"
                        z3="0.41817"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.457053"
                        y3="0.161771"
                        z3="0.268159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.01961"
                        y3="-0.698608"
                        z3="2.160917"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.247181"
                        y3="1.244137"
                        z3="-2.321556"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.515899"
                        y3="1.783452"
                        z3="-0.240886"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.776497"
                        y3="1.800319"
                        z3="-0.750747"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.946326"
                        y3="1.449092"
                        z3="-0.606459"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.314054"
                        y3="1.402754"
                        z3="1.161284"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.22703"
                        y3="2.140093"
                        z3="2.130081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.896086"
                        y3="1.737029"
                        z3="-0.728278"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.394378"
                        y3="-0.117396"
                        z3="1.310037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.448045"
                        y3="1.568635"
                        z3="-1.171434"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.067819"
                        y3="3.6497"
                        z3="2.053172"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.514387"
                        y3="0.382088"
                        z3="-0.683789"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.431466"
                        y3="-2.137377"
                        z3="0.372211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.281129"
                        y3="-2.516214"
                        z3="-0.820227"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.317137"
                        y3="-0.755853"
                        z3="-1.395471"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.36073"
                        y3="-4.032755"
                        z3="-0.999076"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.273862"
                        y3="2.781473"
                        z3="0.080494"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.835838"
                        y3="1.036103"
                        z3="-1.137951"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.187681"
                        y3="-1.738992"
                        z3="-0.838782"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.851661"
                        y3="-1.123875"
                        z3="0.166758"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.607733"
                        y3="2.546247"
                        z3="0.14831"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.052386"
                        y3="-4.713731"
                        z3="0.138917"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.500994"
                        y3="-5.623868"
                        z3="0.932782"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.708723"
                        y3="1.656247"
                        z3="1.448454"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.271955"
                        y3="1.859041"
                        z3="1.995233"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.956753"
                        y3="1.806867"
                        z3="3.132786"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.908416"
                        y3="2.126957"
                        z3="-1.743211"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.490352"
                        y3="2.432402"
                        z3="-0.135878"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.037336"
                        y3="3.952989"
                        z3="2.246411"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.357805"
                        y3="4.055616"
                        z3="1.083609"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.692992"
                        y3="4.131836"
                        z3="2.804208"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5812"
                        y3="-2.536587"
                        z3="0.272636"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.856382"
                        y3="-2.515257"
                        z3="1.304488"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.289034"
                        y3="-2.108365"
                        z3="-0.700681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.858716"
                        y3="-2.070139"
                        z3="-1.724242"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.627856"
                        y3="-0.883342"
                        z3="-2.214138"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.909274"
                        y3="-4.23274"
                        z3="-1.92361"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.358067"
                        y3="-4.447976"
                        z3="-1.133225"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.663445"
                        y3="3.563974"
                        z3="0.497612"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.725449"
                        y3="0.188644"
                        z3="-1.795009"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.302334"
                        y3="-2.764494"
                        z3="-1.149719"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.607507"
                        y3="-1.454456"
                        z3="0.860615"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.345755"
                        y3="3.113233"
                        z3="0.691747"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.083525"
                        y3="-4.416022"
                        z3="0.313318"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.056184"
                        y3="-6.080865"
                        z3="1.741943"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.475542"
                        y3="-5.950306"
                        z3="0.801099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
               </bondArray>
               <formula concise="C18H23N3O4">
                  <atomArray count="18 23 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48nOOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:.38,-.7045,.4182;-3.4571,.1618,.2682;-1.0196,-.6986,2.1609;.2472,1.2441,-2.3216;-.5159,1.7835,-.2409;1.7765,1.8003,-.7507;3.9463,1.4491,-.6065;-.3141,1.4028,1.1613;-1.227,2.1401,2.1301;-1.8961,1.737,-.7283;-.3944,-.1174,1.31;.448,1.5686,-1.1714;-1.0678,3.6497,2.0532;-2.5144,.3821,-.6838;.4315,-2.1374,.3722;1.2811,-2.5162,-.8202;-2.3171,-.7559,-1.3955;1.3607,-4.0328,-.9991;2.2739,2.7815,.0805;2.8358,1.0361,-1.138;-3.1877,-1.739,-.8388;-3.8517,-1.1239,.1668;3.6077,2.5462,.1483;2.0524,-4.7137,.1389;1.501,-5.6239,.9328;.7087,1.6562,1.4485;-2.272,1.859,1.9952;-.9568,1.8069,3.1328;-1.9084,2.127,-1.7432;-2.4904,2.4324,-.1359;-.0373,3.953,2.2464;-1.3578,4.0556,1.0836;-1.693,4.1318,2.8042;-.5812,-2.5366,.2726;.8564,-2.5153,1.3045;2.289,-2.1084,-.7007;.8587,-2.0701,-1.7242;-1.6279,-.8833,-2.2141;1.9093,-4.2327,-1.9236;.3581,-4.448,-1.1332;1.6634,3.564,.4976;2.7254,.1886,-1.795;-3.3023,-2.7645,-1.1497;-4.6075,-1.4545,.8606;4.3458,3.1132,.6917;3.0835,-4.416,.3133;2.0562,-6.0809,1.7419;.4755,-5.9503,.8011;</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">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1478</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">184</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1097</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2384.3232049126 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">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">LIBINT</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">1.679e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.175 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">0.128 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.305 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="0.38001815"
                                 y3="-0.70451743"
                                 z3="0.41816999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.45705304"
                                 y3="0.16177126"
                                 z3="0.26815935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.01961014"
                                 y3="-0.69860839"
                                 z3="2.16091695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.24718142"
                                 y3="1.24413701"
                                 z3="-2.32155634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.51589855"
                                 y3="1.7834517"
                                 z3="-0.24088631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.77649662"
                                 y3="1.80031877"
                                 z3="-0.75074703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.94632555"
                                 y3="1.44909189"
                                 z3="-0.60645867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.31405409"
                                 y3="1.40275396"
                                 z3="1.16128414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.22702973"
                                 y3="2.14009319"
                                 z3="2.13008057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8960863"
                                 y3="1.73702873"
                                 z3="-0.72827833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.39437839"
                                 y3="-0.11739635"
                                 z3="1.31003683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.44804476"
                                 y3="1.56863506"
                                 z3="-1.17143438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.06781854"
                                 y3="3.64970006"
                                 z3="2.05317187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.51438748"
                                 y3="0.38208818"
                                 z3="-0.68378937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.43146603"
                                 y3="-2.1373767"
                                 z3="0.37221096">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.28112907"
                                 y3="-2.51621418"
                                 z3="-0.82022683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.31713737"
                                 y3="-0.75585312"
                                 z3="-1.39547117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.36072961"
                                 y3="-4.0327552"
                                 z3="-0.99907572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.27386153"
                                 y3="2.78147316"
                                 z3="0.08049404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.83583759"
                                 y3="1.03610313"
                                 z3="-1.13795081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.18768142"
                                 y3="-1.73899167"
                                 z3="-0.83878191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.85166113"
                                 y3="-1.12387476"
                                 z3="0.16675751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.60773267"
                                 y3="2.54624709"
                                 z3="0.1483099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.05238628"
                                 y3="-4.71373052"
                                 z3="0.13891727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.5009942"
                                 y3="-5.62386839"
                                 z3="0.93278168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.70872339"
                                 y3="1.65624718"
                                 z3="1.44845385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.27195545"
                                 y3="1.85904136"
                                 z3="1.99523285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.95675258"
                                 y3="1.80686728"
                                 z3="3.13278647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.90841557"
                                 y3="2.12695711"
                                 z3="-1.74321108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.49035236"
                                 y3="2.43240201"
                                 z3="-0.13587796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.03733591"
                                 y3="3.95298949"
                                 z3="2.24641091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.35780527"
                                 y3="4.05561573"
                                 z3="1.08360944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.69299199"
                                 y3="4.13183596"
                                 z3="2.80420781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.58120003"
                                 y3="-2.53658722"
                                 z3="0.27263598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.85638163"
                                 y3="-2.51525673"
                                 z3="1.30448849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.28903368"
                                 y3="-2.10836505"
                                 z3="-0.70068106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.85871625"
                                 y3="-2.07013859"
                                 z3="-1.72424235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.62785586"
                                 y3="-0.88334164"
                                 z3="-2.21413787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.90927423"
                                 y3="-4.23273962"
                                 z3="-1.92361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.35806677"
                                 y3="-4.44797594"
                                 z3="-1.13322495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.66344537"
                                 y3="3.56397434"
                                 z3="0.49761213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.72544934"
                                 y3="0.18864388"
                                 z3="-1.79500932">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.30233377"
                                 y3="-2.76449359"
                                 z3="-1.14971923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.60750708"
                                 y3="-1.45445629"
                                 z3="0.86061507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.3457555"
                                 y3="3.11323323"
                                 z3="0.69174678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.08352497"
                                 y3="-4.41602215"
                                 z3="0.3133182">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.05618396"
                                 y3="-6.08086474"
                                 z3="1.74194303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.47554181"
                                 y3="-5.95030609"
                                 z3="0.80109867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H23N3O4">
                           <atomArray count="18 23 3 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48nOOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:.38,-.7045,.4182;-3.4571,.1618,.2682;-1.0196,-.6986,2.1609;.2472,1.2441,-2.3216;-.5159,1.7835,-.2409;1.7765,1.8003,-.7507;3.9463,1.4491,-.6065;-.3141,1.4028,1.1613;-1.227,2.1401,2.1301;-1.8961,1.737,-.7283;-.3944,-.1174,1.31;.448,1.5686,-1.1714;-1.0678,3.6497,2.0532;-2.5144,.3821,-.6838;.4315,-2.1374,.3722;1.2811,-2.5162,-.8202;-2.3171,-.7559,-1.3955;1.3607,-4.0328,-.9991;2.2739,2.7815,.0805;2.8358,1.0361,-1.138;-3.1877,-1.739,-.8388;-3.8517,-1.1239,.1668;3.6077,2.5462,.1483;2.0524,-4.7137,.1389;1.501,-5.6239,.9328;.7087,1.6562,1.4485;-2.272,1.859,1.9952;-.9568,1.8069,3.1328;-1.9084,2.127,-1.7432;-2.4904,2.4324,-.1359;-.0373,3.953,2.2464;-1.3578,4.0556,1.0836;-1.693,4.1318,2.8042;-.5812,-2.5366,.2726;.8564,-2.5153,1.3045;2.289,-2.1084,-.7007;.8587,-2.0701,-1.7242;-1.6279,-.8833,-2.2141;1.9093,-4.2327,-1.9236;.3581,-4.448,-1.1332;1.6634,3.564,.4976;2.7254,.1886,-1.795;-3.3023,-2.7645,-1.1497;-4.6075,-1.4545,.8606;4.3458,3.1132,.6917;3.0835,-4.416,.3133;2.0562,-6.0809,1.7419;.4755,-5.9503,.8011;</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="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</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 8</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="0.380018"
                        y3="-0.704517"
                        z3="0.41817"/>
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                        x3="-3.457053"
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                        z3="0.268159"/>
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                        x3="-1.01961"
                        y3="-0.698608"
                        z3="2.160917"/>
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                        x3="0.247181"
                        y3="1.244137"
                        z3="-2.321556"/>
                  <atom elementType="N"
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                        x3="-0.515899"
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                        z3="-0.240886"/>
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                        x3="1.776497"
                        y3="1.800319"
                        z3="-0.750747"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.946326"
                        y3="1.449092"
                        z3="-0.606459"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.314054"
                        y3="1.402754"
                        z3="1.161284"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.22703"
                        y3="2.140093"
                        z3="2.130081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.896086"
                        y3="1.737029"
                        z3="-0.728278"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.394378"
                        y3="-0.117396"
                        z3="1.310037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.448045"
                        y3="1.568635"
                        z3="-1.171434"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.067819"
                        y3="3.6497"
                        z3="2.053172"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.514387"
                        y3="0.382088"
                        z3="-0.683789"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.431466"
                        y3="-2.137377"
                        z3="0.372211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.281129"
                        y3="-2.516214"
                        z3="-0.820227"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.317137"
                        y3="-0.755853"
                        z3="-1.395471"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.36073"
                        y3="-4.032755"
                        z3="-0.999076"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.273862"
                        y3="2.781473"
                        z3="0.080494"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.835838"
                        y3="1.036103"
                        z3="-1.137951"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.187681"
                        y3="-1.738992"
                        z3="-0.838782"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.851661"
                        y3="-1.123875"
                        z3="0.166758"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.607733"
                        y3="2.546247"
                        z3="0.14831"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.052386"
                        y3="-4.713731"
                        z3="0.138917"/>
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                        id="a25"
                        x3="1.500994"
                        y3="-5.623868"
                        z3="0.932782"/>
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                        id="a26"
                        x3="0.708723"
                        y3="1.656247"
                        z3="1.448454"/>
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                        id="a27"
                        x3="-2.271955"
                        y3="1.859041"
                        z3="1.995233"/>
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                        id="a28"
                        x3="-0.956753"
                        y3="1.806867"
                        z3="3.132786"/>
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                        id="a29"
                        x3="-1.908416"
                        y3="2.126957"
                        z3="-1.743211"/>
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                        id="a30"
                        x3="-2.490352"
                        y3="2.432402"
                        z3="-0.135878"/>
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                        id="a31"
                        x3="-0.037336"
                        y3="3.952989"
                        z3="2.246411"/>
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                        id="a32"
                        x3="-1.357805"
                        y3="4.055616"
                        z3="1.083609"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.692992"
                        y3="4.131836"
                        z3="2.804208"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5812"
                        y3="-2.536587"
                        z3="0.272636"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.856382"
                        y3="-2.515257"
                        z3="1.304488"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.289034"
                        y3="-2.108365"
                        z3="-0.700681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.858716"
                        y3="-2.070139"
                        z3="-1.724242"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.627856"
                        y3="-0.883342"
                        z3="-2.214138"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.909274"
                        y3="-4.23274"
                        z3="-1.92361"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.358067"
                        y3="-4.447976"
                        z3="-1.133225"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.663445"
                        y3="3.563974"
                        z3="0.497612"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.725449"
                        y3="0.188644"
                        z3="-1.795009"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.302334"
                        y3="-2.764494"
                        z3="-1.149719"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.607507"
                        y3="-1.454456"
                        z3="0.860615"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.345755"
                        y3="3.113233"
                        z3="0.691747"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.083525"
                        y3="-4.416022"
                        z3="0.313318"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.056184"
                        y3="-6.080865"
                        z3="1.741943"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.475542"
                        y3="-5.950306"
                        z3="0.801099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
               </bondArray>
               <formula concise="C18H23N3O4">
                  <atomArray count="18 23 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48nOOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:.38,-.7045,.4182;-3.4571,.1618,.2682;-1.0196,-.6986,2.1609;.2472,1.2441,-2.3216;-.5159,1.7835,-.2409;1.7765,1.8003,-.7507;3.9463,1.4491,-.6065;-.3141,1.4028,1.1613;-1.227,2.1401,2.1301;-1.8961,1.737,-.7283;-.3944,-.1174,1.31;.448,1.5686,-1.1714;-1.0678,3.6497,2.0532;-2.5144,.3821,-.6838;.4315,-2.1374,.3722;1.2811,-2.5162,-.8202;-2.3171,-.7559,-1.3955;1.3607,-4.0328,-.9991;2.2739,2.7815,.0805;2.8358,1.0361,-1.138;-3.1877,-1.739,-.8388;-3.8517,-1.1239,.1668;3.6077,2.5462,.1483;2.0524,-4.7137,.1389;1.501,-5.6239,.9328;.7087,1.6562,1.4485;-2.272,1.859,1.9952;-.9568,1.8069,3.1328;-1.9084,2.127,-1.7432;-2.4904,2.4324,-.1359;-.0373,3.953,2.2464;-1.3578,4.0556,1.0836;-1.693,4.1318,2.8042;-.5812,-2.5366,.2726;.8564,-2.5153,1.3045;2.289,-2.1084,-.7007;.8587,-2.0701,-1.7242;-1.6279,-.8833,-2.2141;1.9093,-4.2327,-1.9236;.3581,-4.448,-1.1332;1.6634,3.564,.4976;2.7254,.1886,-1.795;-3.3023,-2.7645,-1.1497;-4.6075,-1.4545,.8606;4.3458,3.1132,.6917;3.0835,-4.416,.3133;2.0562,-6.0809,1.7419;.4755,-5.9503,.8011;</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">1.0000</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">GEPOL SES</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! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1930</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2506.0941</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1209.6890</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1165.01544168</scalar>
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84.4932 84.6979 84.7208 84.8219 84.9515 85.1805 85.3031 85.5970 85.7242 85.8778 85.9973 86.0668 86.2170 86.3494 86.4276 86.6365 86.7346 86.9389 87.1656 87.2492 87.5244 87.6849 87.7150 87.8406 87.9501 88.0584 88.1006 88.4144 88.4956 88.5209 88.6267 88.7254 88.8009 88.9759 89.3252 89.4468 89.4914 89.6383 89.7378 89.7880 90.0027 90.1227 90.1773 90.2390 90.3555 90.4571 90.6315 90.7534 90.9249 91.0361 91.1767 91.3445 91.3908 91.4644 91.5513 91.7302 91.9077 91.9844 92.2048 92.2398 92.3412 92.4669 92.4871 92.6661 92.9130 93.0371 93.1995 93.3526 93.3945 93.5535 93.6960 93.8963 93.9580 94.1890 94.3841 94.4412 94.7178 94.8289 95.0327 95.1533 95.2364 95.4516 95.7572 95.9229 96.0839 96.2443 96.3882 96.6246 96.7397 96.9430 97.1942 97.2576 97.4046 97.6236 97.6921 97.8061 97.9377 98.1281 98.3382 98.4660 98.6117 98.7835 98.8193 99.1049 99.3030 99.4274 99.7065 99.8184 99.9791 100.0110 100.2579 100.5309 100.5938 100.7541 101.0839 101.3446 101.4608 101.4726 101.4819 101.7076 101.9160 102.0342 102.3279 102.4439 102.7573 102.7909 102.9388 103.1198 103.3294 103.4219 103.4787 103.5296 103.8616 103.9711 104.0283 104.1231 104.3482 104.4128 104.7702 104.8417 105.0389 105.0978 105.1934 105.3585 105.4565 105.6761 105.8264 105.9703 106.1351 106.1518 106.2684 106.4800 106.7235 106.9792 107.0831 107.3023 107.3779 107.4703 107.8546 108.0007 108.0719 108.3154 108.5828 108.6528 108.7181 108.9728 109.1623 109.3484 109.5520 109.6459 109.7949 109.8338 109.9381 110.1167 110.4289 110.5165 110.7619 110.8874 111.0667 111.1135 111.1724 111.4312 111.7229 111.9264 112.2657 112.3339 112.5134 112.7632 112.8426 112.9520 113.0995 113.1797 113.3466 113.4550 113.7773 113.8460 114.1383 114.2639 114.4236 114.5225 114.7315 114.9530 115.0808 115.2569 115.5595 115.5670 115.8110 115.9048 115.9650 116.3184 116.6071 116.8233 116.9309 117.0349 117.2302 117.5326 117.6487 117.8977 118.2521 118.4100 118.5194 118.7575 118.8583 119.0839 119.2256 119.4472 119.5027 119.7478 119.8297 119.9792 120.3367 120.3883 120.5395 120.9663 121.1409 121.2470 121.3716 121.5232 121.7358 122.0013 122.1045 122.2653 122.3038 122.6131 122.7206 123.1436 123.3991 123.4897 123.5140 123.6058 123.7684 124.3300 124.3824 124.5862 124.9189 125.4512 125.4994 125.7056 126.0324 126.2526 126.2821 126.7470 126.9646 127.3282 127.4736 127.6312 128.0553 128.1070 128.3181 128.5559 128.8480 128.9790 129.0866 129.2311 129.8530 130.0812 130.1319 130.2387 130.6334 130.7157 131.0934 131.1739 131.2921 131.5125 131.8520 132.2131 132.7447 133.0227 133.1879 133.2427 133.5647 133.8441 134.0495 134.0646 134.4758 134.7544 134.8238 135.0773 135.1266 135.4611 135.6629 135.8516 136.0361 136.1286 136.4249 136.7196 136.8962 137.0388 137.5346 138.0042 138.0361 138.2985 138.3754 138.4739 138.7119 138.9477 139.3572 139.4790 139.7963 139.8357 140.1600 140.3189 140.6113 140.7891 140.9692 141.5264 141.6256 141.7598 142.0403 142.2924 142.5125 142.7606 143.0182 143.2976 143.4805 143.7241 143.9869 144.1215 144.3382 144.4749 144.8035 144.9011 145.0717 145.3157 145.4454 145.6424 145.8383 146.1198 146.3914 146.6197 147.0939 147.3109 147.6450 147.7056 147.8750 148.2834 148.7774 149.0299 149.0596 149.1021 149.3063 149.7807 149.8390 149.9808 150.2439 150.4363 150.6568 150.7832 150.9460 151.0511 151.0995 151.4974 151.5953 151.9774 152.1664 152.3127 152.5311 152.9080 152.9778 153.2490 153.3564 153.7801 153.8283 153.9239 154.1847 154.2968 154.7244 154.9147 155.0542 155.3182 155.3297 155.5008 156.1135 156.4622 156.5660 156.8941 157.0517 157.1951 157.4164 157.6149 157.8317 158.3717 158.6551 158.8111 158.9530 159.2350 159.4416 159.6048 160.5272 161.1203 161.4656 161.7323 162.4505 162.9234 163.1608 164.1096 164.1828 164.8387 165.1303 165.8189 166.3158 166.5329 167.2532 169.1182 169.9213 170.2138 171.0451 171.3927 172.6602 173.5257 174.6238 174.8764 175.4696 175.9585 176.5466 177.0708 177.9334 179.4603 180.0130 181.4942 183.0808 184.2098 185.5845 187.4278 188.0961 188.2802 189.2466 189.6515 190.1490 190.5615 192.8349 193.5457 194.1562 195.7526 196.2655 198.5343 199.2078 202.2003 205.2288 206.0371 208.4124 624.4899 627.7946 629.9243 634.8566 636.3468 637.7937 638.4755 640.4548 641.4185 641.8360 643.1825 645.2836 645.9078 646.1130 646.4911 647.1665 647.2587 652.6805 883.2113 901.9505 905.0098 1201.2406 1202.1076 1209.5073 1214.3433</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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.255344 -0.276044 -0.440098 -0.466733 -0.126696 -0.004279 -0.389509 0.045260 -0.083088 -0.062935 0.321068 0.383314 -0.289026 0.195766 -0.044238 -0.114477 -0.266992 -0.079817 -0.176441 0.064693 -0.185951 -0.037213 -0.112729 -0.204509 -0.282863 0.144691 0.080007 0.086702 0.129578 0.134017 0.084684 0.086953 0.107089 0.111094 0.126108 0.082604 0.087694 0.162400 0.094392 0.079395 0.209270 0.168837 0.179349 0.178289 0.172044 0.138725 0.131760 0.113200</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">8.2553 8.2760 8.4401 8.4667 7.1267 7.0043 7.3895 5.9547 6.0831 6.0629 5.6789 5.6167 6.2890 5.8042 6.0442 6.1145 6.2670 6.0798 6.1764 5.9353 6.1860 6.0372 6.1127 6.2045 6.2829 0.8553 0.9200 0.9133 0.8704 0.8660 0.9153 0.9130 0.8929 0.8889 0.8739 0.9174 0.9123 0.8376 0.9056 0.9206 0.7907 0.8312 0.8207 0.8217 0.8280 0.8613 0.8682 0.8868</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="48">-0.2553 -0.2760 -0.4401 -0.4667 -0.1267 -0.0043 -0.3895 0.0453 -0.0831 -0.0629 0.3211 0.3833 -0.2890 0.1958 -0.0442 -0.1145 -0.2670 -0.0798 -0.1764 0.0647 -0.1860 -0.0372 -0.1127 -0.2045 -0.2829 0.1447 0.0800 0.0867 0.1296 0.1340 0.0847 0.0870 0.1071 0.1111 0.1261 0.0826 0.0877 0.1624 0.0944 0.0794 0.2093 0.1688 0.1793 0.1783 0.1720 0.1387 0.1318 0.1132</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">2.1507 2.2715 2.0595 2.0276 3.0492 3.2604 3.1110 3.9160 3.8664 3.8841 4.2547 4.2483 3.9474 3.3857 3.8555 3.8759 3.9157 3.9222 3.9196 4.0387 3.8794 3.8851 4.0529 3.8031 3.9275 0.9910 1.0195 1.0167 1.0155 1.0015 1.0011 1.0063 1.0038 0.9921 1.0094 1.0108 1.0157 1.0126 1.0068 1.0111 0.9778 1.0001 0.9900 0.9881 1.0000 1.0000 1.0022 1.0100</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">2.1507 2.2715 2.0595 2.0276 3.0492 3.2604 3.1110 3.9160 3.8664 3.8841 4.2547 4.2483 3.9474 3.3857 3.8555 3.8759 3.9157 3.9222 3.9196 4.0387 3.8794 3.8851 4.0529 3.8031 3.9275 0.9910 1.0195 1.0167 1.0155 1.0015 1.0011 1.0063 1.0038 0.9921 1.0094 1.0108 1.0157 1.0126 1.0068 1.0111 0.9778 1.0001 0.9900 0.9881 1.0000 1.0000 1.0022 1.0100</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">-0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -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="49">1.2352 0.8384 1.0300 1.1137 1.9250 1.8846 0.8632 0.8638 1.2673 1.0063 1.0803 1.1831 1.7192 1.3272 0.9618 0.9903 0.9682 0.9178 0.9838 0.9938 0.8684 0.9993 1.0262 0.9954 0.9966 0.9958 1.5465 0.9415 0.9925 0.9728 0.9342 1.0058 0.9905 1.2501 0.9671 0.9295 0.9934 1.0121 1.7173 0.9496 0.9571 1.6696 0.9684 0.9744 0.9659 1.8899 0.9779 0.9981 1.0001</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 10 0 14 1 13 1 21 2 10 3 11 4 7 4 9 4 11 5 11 5 18 5 19 6 19 6 22 7 8 7 10 7 25 8 12 8 26 8 27 9 13 9 28 9 29 12 30 12 31 12 32 13 16 14 15 14 33 14 34 15 17 15 35 15 36 16 20 16 37 17 23 17 38 17 39 18 22 18 40 19 41 20 21 20 42 21 43 22 44 23 24 23 45 24 46 24 47</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.029761673</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1165.045203353990</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.43055 -1.59991 -1.16935 -9.49203 9.92410 0.43207 6.17363 -5.55653 0.61710</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.39100</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.53564</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
