<?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="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="50">1 1 1 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.583695"
                        y3="0.805088"
                        z3="1.176011"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.474934"
                        y3="3.279067"
                        z3="1.166832"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.693613"
                        y3="3.633636"
                        z3="-0.558641"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.151989"
                        y3="0.347834"
                        z3="-1.21429"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.70935"
                        y3="-1.715414"
                        z3="-0.850968"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.311037"
                        y3="1.674148"
                        z3="-0.762549"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.19007"
                        y3="2.917306"
                        z3="0.266413"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.431142"
                        y3="-0.542274"
                        z3="-0.841071"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.06661"
                        y3="-1.915466"
                        z3="1.101886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.062099"
                        y3="-3.180243"
                        z3="0.237391"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.208428"
                        y3="-2.973575"
                        z3="-1.252574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.421226"
                        y3="-2.110966"
                        z3="-1.590555"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99523"
                        y3="-0.836079"
                        z3="0.596268"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.737727"
                        y3="-2.575141"
                        z3="-0.979626"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.418732"
                        y3="-2.252069"
                        z3="2.552955"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.910623"
                        y3="-1.68465"
                        z3="-1.372903"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.631947"
                        y3="0.511503"
                        z3="0.650941"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.257194"
                        y3="-1.158857"
                        z3="0.119911"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.513138"
                        y3="1.493313"
                        z3="0.192902"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.112631"
                        y3="-0.170685"
                        z3="-0.330487"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.752501"
                        y3="1.161142"
                        z3="-0.31563"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.212416"
                        y3="-2.07712"
                        z3="-0.690198"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.523755"
                        y3="1.400009"
                        z3="0.381282"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.769101"
                        y3="1.587059"
                        z3="1.128861"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.851083"
                        y3="2.071879"
                        z3="0.520665"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.167393"
                        y3="2.285662"
                        z3="1.173296"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.949619"
                        y3="-1.518498"
                        z3="1.099203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.696796"
                        y3="-3.845513"
                        z3="0.658698"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.006319"
                        y3="-3.721852"
                        z3="0.356644"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.325382"
                        y3="-3.959828"
                        z3="-1.710911"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.670216"
                        y3="-2.531387"
                        z3="-1.73042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.526638"
                        y3="-2.08212"
                        z3="-2.678978"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.232368"
                        y3="-1.073401"
                        z3="-1.300938"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.942417"
                        y3="-3.608076"
                        z3="-1.281915"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.664087"
                        y3="-2.595276"
                        z3="0.113238"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.263924"
                        y3="-3.006029"
                        z3="2.947231"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.432528"
                        y3="-2.648906"
                        z3="2.631159"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.353544"
                        y3="-1.374114"
                        z3="3.195487"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.669138"
                        y3="-0.64561"
                        z3="-1.12798"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.039087"
                        y3="-1.713268"
                        z3="-2.458783"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.571066"
                        y3="-2.192846"
                        z3="0.087699"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.420103"
                        y3="1.927042"
                        z3="-0.681993"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.125044"
                        y3="-2.006244"
                        z3="0.395583"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.036553"
                        y3="-1.431974"
                        z3="-0.99632"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.49507"
                        y3="-3.103774"
                        z3="-0.928715"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.78082"
                        y3="1.313884"
                        z3="2.176747"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.778424"
                        y3="2.331317"
                        z3="-0.531074"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.466074"
                        y3="3.332643"
                        z3="1.094877"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.941353"
                        y3="1.70508"
                        z3="0.66715"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.160915"
                        y3="2.007478"
                        z3="2.225513"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C18H24N2O6">
                  <atomArray count="18 24 2 6" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2023999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,15,16,25,14,12,11,24,10,18,21,9,20,13,19,23,17,8,7,6,4,5,2,3,1/E:(22,23)(24,25)/CRV:5.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:50nOO1O1O1O1O1NNCCCCC3CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s10;s11;s9;s12;s9;s14;s1s13;s13;s7s17;s8s18;s19s20;s16;s1s6;s23;s24;s25;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s21;s22;s22;s22;s24;s25;s26;s26;s26;/rC:-.5837,.8051,1.176;.4749,3.2791,1.1668;1.6936,3.6336,-.5586;5.152,.3478,-1.2143;4.7093,-1.7154,-.851;-1.311,1.6741,-.7625;1.1901,2.9173,.2664;4.4311,-.5423,-.8411;.0666,-1.9155,1.1019;.0621,-3.1802,.2374;-.2084,-2.9736,-1.2526;-1.4212,-2.111,-1.5906;.9952,-.8361,.5963;-2.7377,-2.5751,-.9796;.4187,-2.2521,2.553;-3.9106,-1.6846,-1.3729;.6319,.5115,.6509;2.2572,-1.1589,.1199;1.5131,1.4933,.1929;3.1126,-.1707,-.3305;2.7525,1.1611,-.3156;-5.2124,-2.0771,-.6902;-1.5238,1.4,.3813;-2.7691,1.5871,1.1289;-3.8511,2.0719,.5207;-5.1674,2.2857,1.1733;-.9496,-1.5185,1.0992;-.6968,-3.8455,.6587;1.0063,-3.7219,.3566;-.3254,-3.9598,-1.7109;.6702,-2.5314,-1.7304;-1.5266,-2.0821,-2.679;-1.2324,-1.0734,-1.3009;-2.9424,-3.6081,-1.2819;-2.6641,-2.5953,.1132;-.2639,-3.006,2.9472;1.4325,-2.6489,2.6312;.3535,-1.3741,3.1955;-3.6691,-.6456,-1.128;-4.0391,-1.7133,-2.4588;2.5711,-2.1928,.0877;3.4201,1.927,-.682;-5.125,-2.0062,.3956;-6.0366,-1.432,-.9963;-5.4951,-3.1038,-.9287;-2.7808,1.3139,2.1767;-3.7784,2.3313,-.5311;-5.4661,3.3326,1.0949;-5.9414,1.7051,.6672;-5.1609,2.0075,2.2255;</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">1538</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">194</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1142</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2500.5119998473 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">4.562e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.209 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">0.136 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.348 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="-0.58369471"
                                 y3="0.80508768"
                                 z3="1.17601057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.47493406"
                                 y3="3.27906749"
                                 z3="1.16683206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.69361347"
                                 y3="3.6336363"
                                 z3="-0.55864098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.15198939"
                                 y3="0.34783364"
                                 z3="-1.21429047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.70934961"
                                 y3="-1.71541443"
                                 z3="-0.85096793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.31103692"
                                 y3="1.67414813"
                                 z3="-0.76254908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.1900697"
                                 y3="2.91730613"
                                 z3="0.26641268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.43114173"
                                 y3="-0.54227409"
                                 z3="-0.84107105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.06660962"
                                 y3="-1.91546607"
                                 z3="1.10188619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.06209923"
                                 y3="-3.18024271"
                                 z3="0.23739074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.20842813"
                                 y3="-2.9735748"
                                 z3="-1.25257358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.42122614"
                                 y3="-2.11096629"
                                 z3="-1.59055474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.99523024"
                                 y3="-0.83607908"
                                 z3="0.59626759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.73772653"
                                 y3="-2.57514111"
                                 z3="-0.97962607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.41873167"
                                 y3="-2.25206871"
                                 z3="2.55295494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.91062295"
                                 y3="-1.68465046"
                                 z3="-1.37290326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.63194677"
                                 y3="0.51150267"
                                 z3="0.65094086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.25719418"
                                 y3="-1.1588572"
                                 z3="0.11991135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.51313842"
                                 y3="1.49331296"
                                 z3="0.19290164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.11263142"
                                 y3="-0.17068517"
                                 z3="-0.33048682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.75250143"
                                 y3="1.16114197"
                                 z3="-0.31562967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.21241569"
                                 y3="-2.07712042"
                                 z3="-0.69019753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.52375505"
                                 y3="1.40000897"
                                 z3="0.38128215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.76910078"
                                 y3="1.58705923"
                                 z3="1.12886079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.85108272"
                                 y3="2.07187875"
                                 z3="0.52066527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.16739323"
                                 y3="2.28566169"
                                 z3="1.17329641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.94961873"
                                 y3="-1.51849773"
                                 z3="1.09920283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6967962"
                                 y3="-3.84551252"
                                 z3="0.65869767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.00631892"
                                 y3="-3.72185243"
                                 z3="0.3566439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.32538249"
                                 y3="-3.95982824"
                                 z3="-1.71091112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.67021579"
                                 y3="-2.53138701"
                                 z3="-1.73041964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.52663849"
                                 y3="-2.08211963"
                                 z3="-2.67897781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.23236844"
                                 y3="-1.07340076"
                                 z3="-1.30093752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.9424172"
                                 y3="-3.60807603"
                                 z3="-1.28191462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.66408726"
                                 y3="-2.59527641"
                                 z3="0.11323801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.26392416"
                                 y3="-3.00602864"
                                 z3="2.94723075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.43252774"
                                 y3="-2.64890628"
                                 z3="2.63115922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.35354385"
                                 y3="-1.3741135"
                                 z3="3.19548726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.66913759"
                                 y3="-0.64561017"
                                 z3="-1.12798041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.03908725"
                                 y3="-1.71326782"
                                 z3="-2.45878281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.5710657"
                                 y3="-2.19284568"
                                 z3="0.08769889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.42010299"
                                 y3="1.92704156"
                                 z3="-0.68199283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.12504443"
                                 y3="-2.00624417"
                                 z3="0.39558322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.03655324"
                                 y3="-1.43197369"
                                 z3="-0.99632008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.4950704"
                                 y3="-3.10377387"
                                 z3="-0.9287146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.78081964"
                                 y3="1.31388416"
                                 z3="2.17674715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.77842435"
                                 y3="2.33131681"
                                 z3="-0.53107379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.46607449"
                                 y3="3.33264322"
                                 z3="1.09487704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.94135307"
                                 y3="1.7050804"
                                 z3="0.66715031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.16091521"
                                 y3="2.00747779"
                                 z3="2.22551276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H24N2O6">
                           <atomArray count="18 24 2 6" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2023999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,15,16,25,14,12,11,24,10,18,21,9,20,13,19,23,17,8,7,6,4,5,2,3,1/E:(22,23)(24,25)/CRV:5.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:50nOO1O1O1O1O1NNCCCCC3CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s10;s11;s9;s12;s9;s14;s1s13;s13;s7s17;s8s18;s19s20;s16;s1s6;s23;s24;s25;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s21;s22;s22;s22;s24;s25;s26;s26;s26;/rC:-.5837,.8051,1.176;.4749,3.2791,1.1668;1.6936,3.6336,-.5586;5.152,.3478,-1.2143;4.7093,-1.7154,-.851;-1.311,1.6741,-.7625;1.1901,2.9173,.2664;4.4311,-.5423,-.8411;.0666,-1.9155,1.1019;.0621,-3.1802,.2374;-.2084,-2.9736,-1.2526;-1.4212,-2.111,-1.5906;.9952,-.8361,.5963;-2.7377,-2.5751,-.9796;.4187,-2.2521,2.553;-3.9106,-1.6847,-1.3729;.6319,.5115,.6509;2.2572,-1.1589,.1199;1.5131,1.4933,.1929;3.1126,-.1707,-.3305;2.7525,1.1611,-.3156;-5.2124,-2.0771,-.6902;-1.5238,1.4,.3813;-2.7691,1.5871,1.1289;-3.8511,2.0719,.5207;-5.1674,2.2857,1.1733;-.9496,-1.5185,1.0992;-.6968,-3.8455,.6587;1.0063,-3.7219,.3566;-.3254,-3.9598,-1.7109;.6702,-2.5314,-1.7304;-1.5266,-2.0821,-2.679;-1.2324,-1.0734,-1.3009;-2.9424,-3.6081,-1.2819;-2.6641,-2.5953,.1132;-.2639,-3.006,2.9472;1.4325,-2.6489,2.6312;.3535,-1.3741,3.1955;-3.6691,-.6456,-1.128;-4.0391,-1.7133,-2.4588;2.5711,-2.1928,.0877;3.4201,1.927,-.682;-5.125,-2.0062,.3956;-6.0366,-1.432,-.9963;-5.4951,-3.1038,-.9287;-2.7808,1.3139,2.1767;-3.7784,2.3313,-.5311;-5.4661,3.3326,1.0949;-5.9414,1.7051,.6672;-5.1609,2.0075,2.2255;</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>
               </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="-0.583695"
                        y3="0.805088"
                        z3="1.176011"/>
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                        id="a2"
                        x3="0.474934"
                        y3="3.279067"
                        z3="1.166832"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.693613"
                        y3="3.633636"
                        z3="-0.558641"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.151989"
                        y3="0.347834"
                        z3="-1.21429"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.70935"
                        y3="-1.715414"
                        z3="-0.850968"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.311037"
                        y3="1.674148"
                        z3="-0.762549"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.19007"
                        y3="2.917306"
                        z3="0.266413"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.431142"
                        y3="-0.542274"
                        z3="-0.841071"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.06661"
                        y3="-1.915466"
                        z3="1.101886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.062099"
                        y3="-3.180243"
                        z3="0.237391"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.208428"
                        y3="-2.973575"
                        z3="-1.252574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.421226"
                        y3="-2.110966"
                        z3="-1.590555"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99523"
                        y3="-0.836079"
                        z3="0.596268"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.737727"
                        y3="-2.575141"
                        z3="-0.979626"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.418732"
                        y3="-2.252069"
                        z3="2.552955"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.910623"
                        y3="-1.68465"
                        z3="-1.372903"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.631947"
                        y3="0.511503"
                        z3="0.650941"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.257194"
                        y3="-1.158857"
                        z3="0.119911"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.513138"
                        y3="1.493313"
                        z3="0.192902"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.112631"
                        y3="-0.170685"
                        z3="-0.330487"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.752501"
                        y3="1.161142"
                        z3="-0.31563"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.212416"
                        y3="-2.07712"
                        z3="-0.690198"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.523755"
                        y3="1.400009"
                        z3="0.381282"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.769101"
                        y3="1.587059"
                        z3="1.128861"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.851083"
                        y3="2.071879"
                        z3="0.520665"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.167393"
                        y3="2.285662"
                        z3="1.173296"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.949619"
                        y3="-1.518498"
                        z3="1.099203"/>
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                        id="a28"
                        x3="-0.696796"
                        y3="-3.845513"
                        z3="0.658698"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.006319"
                        y3="-3.721852"
                        z3="0.356644"/>
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                        id="a30"
                        x3="-0.325382"
                        y3="-3.959828"
                        z3="-1.710911"/>
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                        id="a31"
                        x3="0.670216"
                        y3="-2.531387"
                        z3="-1.73042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.526638"
                        y3="-2.08212"
                        z3="-2.678978"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.232368"
                        y3="-1.073401"
                        z3="-1.300938"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.942417"
                        y3="-3.608076"
                        z3="-1.281915"/>
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                        id="a35"
                        x3="-2.664087"
                        y3="-2.595276"
                        z3="0.113238"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.263924"
                        y3="-3.006029"
                        z3="2.947231"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.432528"
                        y3="-2.648906"
                        z3="2.631159"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.353544"
                        y3="-1.374114"
                        z3="3.195487"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.669138"
                        y3="-0.64561"
                        z3="-1.12798"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.039087"
                        y3="-1.713268"
                        z3="-2.458783"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.571066"
                        y3="-2.192846"
                        z3="0.087699"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.420103"
                        y3="1.927042"
                        z3="-0.681993"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.125044"
                        y3="-2.006244"
                        z3="0.395583"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.036553"
                        y3="-1.431974"
                        z3="-0.99632"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.49507"
                        y3="-3.103774"
                        z3="-0.928715"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.78082"
                        y3="1.313884"
                        z3="2.176747"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.778424"
                        y3="2.331317"
                        z3="-0.531074"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.466074"
                        y3="3.332643"
                        z3="1.094877"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.941353"
                        y3="1.70508"
                        z3="0.66715"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.160915"
                        y3="2.007478"
                        z3="2.225513"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C18H24N2O6">
                  <atomArray count="18 24 2 6" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2023999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,15,16,25,14,12,11,24,10,18,21,9,20,13,19,23,17,8,7,6,4,5,2,3,1/E:(22,23)(24,25)/CRV:5.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:50nOO1O1O1O1O1NNCCCCC3CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s10;s11;s9;s12;s9;s14;s1s13;s13;s7s17;s8s18;s19s20;s16;s1s6;s23;s24;s25;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s21;s22;s22;s22;s24;s25;s26;s26;s26;/rC:-.5837,.8051,1.176;.4749,3.2791,1.1668;1.6936,3.6336,-.5586;5.152,.3478,-1.2143;4.7093,-1.7154,-.851;-1.311,1.6741,-.7625;1.1901,2.9173,.2664;4.4311,-.5423,-.8411;.0666,-1.9155,1.1019;.0621,-3.1802,.2374;-.2084,-2.9736,-1.2526;-1.4212,-2.111,-1.5906;.9952,-.8361,.5963;-2.7377,-2.5751,-.9796;.4187,-2.2521,2.553;-3.9106,-1.6846,-1.3729;.6319,.5115,.6509;2.2572,-1.1589,.1199;1.5131,1.4933,.1929;3.1126,-.1707,-.3305;2.7525,1.1611,-.3156;-5.2124,-2.0771,-.6902;-1.5238,1.4,.3813;-2.7691,1.5871,1.1289;-3.8511,2.0719,.5207;-5.1674,2.2857,1.1733;-.9496,-1.5185,1.0992;-.6968,-3.8455,.6587;1.0063,-3.7219,.3566;-.3254,-3.9598,-1.7109;.6702,-2.5314,-1.7304;-1.5266,-2.0821,-2.679;-1.2324,-1.0734,-1.3009;-2.9424,-3.6081,-1.2819;-2.6641,-2.5953,.1132;-.2639,-3.006,2.9472;1.4325,-2.6489,2.6312;.3535,-1.3741,3.1955;-3.6691,-.6456,-1.128;-4.0391,-1.7133,-2.4588;2.5711,-2.1928,.0877;3.4201,1.927,-.682;-5.125,-2.0062,.3956;-6.0366,-1.432,-.9963;-5.4951,-3.1038,-.9287;-2.7808,1.3139,2.1767;-3.7784,2.3313,-.5311;-5.4661,3.3326,1.0949;-5.9414,1.7051,.6672;-5.1609,2.0075,2.2255;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1261.15748516</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2500.51199985</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3761.66948500</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6688.02717306</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2926.35768806</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2517.19415828</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1256.03667312</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00407696</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">96.999900921347</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">96.999900921347</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">193.999801842694</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.903298717933</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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81.0991 81.1972 81.2877 81.3575 81.4564 81.5559 81.8548 81.9572 82.0930 82.2529 82.2895 82.6155 82.6915 82.9396 83.0183 83.2041 83.2345 83.6593 83.6840 83.8421 83.9783 84.0661 84.3080 84.3566 84.3982 84.5189 84.7213 84.9796 85.0170 85.0756 85.4048 85.5378 85.7300 85.7453 85.8918 86.1637 86.1778 86.4780 86.6283 86.7133 86.8020 86.9683 87.0945 87.1879 87.3092 87.4925 87.6334 87.7455 87.8733 88.0224 88.1588 88.1654 88.3762 88.5759 88.7153 88.8609 88.8921 88.9074 89.1734 89.2322 89.2400 89.3590 89.6044 89.6845 89.7789 90.1055 90.2144 90.4275 90.4421 90.5922 90.6463 90.8102 90.9178 91.0268 91.1142 91.1981 91.4156 91.4987 91.6298 91.6609 91.8303 91.9703 92.1771 92.3788 92.5397 92.7424 92.8962 93.0089 93.2729 93.4209 93.6239 93.7683 93.8744 93.9411 94.3363 94.4139 94.5231 94.6145 94.7888 94.9350 95.1277 95.3246 95.4547 95.6110 95.8103 96.0411 96.0931 96.3608 96.4748 96.5737 96.8159 97.0591 97.3900 97.4368 97.5761 97.7181 97.7664 98.0532 98.2119 98.3355 98.4327 98.5558 98.6776 98.7721 98.9058 98.9428 99.0792 99.5533 99.6624 99.9123 99.9476 100.1248 100.1537 100.3089 100.5198 100.6064 100.7143 100.8186 101.3441 101.4670 101.6566 102.0007 102.1945 102.3261 102.4603 102.6487 102.9298 103.1558 103.2384 103.3676 103.5580 103.7696 104.0247 104.2794 104.3969 104.4433 104.8610 105.0500 105.1833 105.4884 105.6595 105.7880 105.8588 106.0304 106.3777 106.4261 106.4840 106.5899 106.9913 107.0610 107.2889 107.4661 107.6003 107.6605 107.8933 108.1757 108.2550 108.3206 108.6829 108.7292 108.8021 109.0828 109.1413 109.2646 109.3669 109.4391 109.8293 110.0290 110.1073 110.1481 110.3952 110.4554 110.6052 110.7963 110.8740 111.0923 111.2330 111.4445 111.4830 111.8577 112.0232 112.1452 112.2180 112.2877 112.6230 112.7158 112.8181 113.1641 113.2509 113.3151 113.4984 113.5441 113.6819 113.8825 114.0822 114.1341 114.1859 114.3213 114.4936 114.5643 114.5847 114.6976 114.7584 114.9749 115.0177 115.3152 115.6389 115.7218 115.7599 116.0329 116.1266 116.2068 116.5027 116.6199 116.8942 117.0034 117.2033 117.3196 117.4357 117.4906 117.5465 117.9365 118.0240 118.1204 118.3019 118.5537 118.7146 118.8108 118.9926 119.0821 119.1676 119.2318 119.4701 119.7410 119.8571 120.1608 120.2429 120.4385 120.5020 120.7797 120.8537 121.0874 121.3512 121.7299 121.9212 122.0256 122.1366 122.4256 122.7812 122.8764 123.1532 123.3591 123.4855 123.8753 123.9931 124.4415 124.6075 124.8490 124.8937 125.0760 125.1321 125.1906 125.5767 125.6109 125.8508 126.1959 126.4515 126.8659 127.0885 127.2069 127.3239 127.6017 127.7999 127.9176 128.1390 128.2376 128.4156 128.6112 128.9948 129.2593 129.5901 129.6252 129.7542 130.0449 130.1106 130.5835 130.8137 130.9331 131.1205 131.2048 131.3618 131.6213 131.7479 131.9130 132.1376 132.3995 132.5364 132.7891 133.0059 133.1419 133.4312 133.4903 133.6503 133.7451 133.9652 134.2016 134.3455 134.6934 135.0600 135.2361 135.3351 135.6083 135.8612 135.9866 136.2180 136.2730 136.5549 136.6246 136.7488 136.9168 137.3120 137.6105 137.6893 137.8343 137.9460 138.2623 138.3533 138.7650 139.0036 139.1112 139.3824 139.6995 140.0767 140.1526 140.3859 140.5316 140.6489 140.9586 141.1556 141.3858 141.5465 141.9863 142.1360 142.2376 142.3133 142.4700 142.5410 142.7851 143.0117 143.1991 143.4977 143.6264 144.0917 144.3179 144.6990 145.0793 145.1339 145.4047 145.5469 145.7014 145.9319 146.3338 146.6597 146.8168 147.2643 147.4316 147.5972 147.6710 147.8901 147.9447 148.0919 148.3332 148.4846 148.5864 148.8389 148.9823 149.1133 149.1362 149.4082 149.5823 149.6454 149.9440 150.3290 150.4922 150.6403 150.9661 151.3333 151.5556 151.6472 151.8727 152.2786 152.4631 152.6501 152.9971 153.0587 153.2195 153.3087 153.4865 153.9751 154.1068 154.2276 154.3443 154.7188 154.8592 155.2986 155.4396 155.6621 155.8714 155.8885 155.9853 156.3220 156.3918 156.4924 156.9004 157.2270 157.5297 157.7340 157.9161 158.2318 158.3605 158.7739 159.0757 159.1924 159.4879 159.5832 160.1286 160.8449 160.8739 161.5667 161.8270 162.1463 162.7204 163.1418 164.9179 165.4837 166.3419 166.7570 167.5928 169.0505 170.8747 171.9288 172.2904 172.8402 173.7489 173.8358 176.0307 176.0612 176.6960 177.3090 177.7303 177.9022 178.2679 178.4503 178.7776 178.8127 179.5413 180.5588 181.0453 181.8110 186.7944 187.1317 187.8772 188.8440 189.2593 189.3989 190.2768 190.4718 190.9998 192.0956 192.2439 192.4070 195.4905 196.4548 197.2578 197.8038 198.8862 201.6867 201.8232 203.7148 204.4991 205.8043 206.1025 206.6552 207.5003 208.0167 209.2028 619.8567 623.1808 630.9077 632.0709 634.4148 635.5419 636.8694 637.7705 639.5170 640.5827 642.1564 642.5774 643.6578 645.2022 645.8214 646.0558 647.9185 653.7037 891.7840 892.0314 1201.8400 1203.0300 1203.2460 1203.9508 1205.5276 1214.4149</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="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="50">-0.271681 -0.320296 -0.315489 -0.328144 -0.333493 -0.325399 0.507145 0.513754 0.054675 -0.196402 -0.145334 -0.101308 0.063611 -0.162521 -0.264540 -0.067542 0.152983 -0.181995 0.065817 -0.066353 -0.048325 -0.261279 0.373038 -0.259129 -0.013915 -0.197520 0.046125 0.089550 0.082927 0.082927 0.089255 0.080177 0.067775 0.073722 0.052657 0.091920 0.089772 0.100073 0.038712 0.066668 0.160626 0.165751 0.070064 0.083799 0.079570 0.105233 0.134662 0.101949 0.093937 0.081793</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="50">8.2717 8.3203 8.3155 8.3281 8.3335 8.3254 6.4929 6.4862 5.9453 6.1964 6.1453 6.1013 5.9364 6.1625 6.2645 6.0675 5.8470 6.1820 5.9342 6.0664 6.0483 6.2613 5.6270 6.2591 6.0139 6.1975 0.9539 0.9105 0.9171 0.9171 0.9107 0.9198 0.9322 0.9263 0.9473 0.9081 0.9102 0.8999 0.9613 0.9333 0.8394 0.8342 0.9299 0.9162 0.9204 0.8948 0.8653 0.8981 0.9061 0.9182</array>
                     <array dataType="xsd:double" dictRef="o:za" size="50">8.0000 8.0000 8.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="50">-0.2717 -0.3203 -0.3155 -0.3281 -0.3335 -0.3254 0.5071 0.5138 0.0547 -0.1964 -0.1453 -0.1013 0.0636 -0.1625 -0.2645 -0.0675 0.1530 -0.1820 0.0658 -0.0664 -0.0483 -0.2613 0.3730 -0.2591 -0.0139 -0.1975 0.0461 0.0895 0.0829 0.0829 0.0893 0.0802 0.0678 0.0737 0.0527 0.0919 0.0898 0.1001 0.0387 0.0667 0.1606 0.1658 0.0701 0.0838 0.0796 0.1052 0.1347 0.1019 0.0939 0.0818</array>
                     <array dataType="xsd:double" dictRef="o:va" size="50">2.1048 1.9117 1.9371 1.9287 1.9233 2.1548 4.1414 4.1717 3.7788 3.8461 3.9069 3.8387 3.6688 3.8603 3.9320 3.8804 4.0841 4.0765 3.9311 4.1117 4.1428 3.9434 4.1855 3.9476 3.8250 3.9525 1.0332 1.0023 1.0130 1.0086 1.0078 1.0157 1.0282 1.0133 1.0051 1.0050 1.0045 1.0075 1.0172 1.0119 1.0220 1.0397 1.0023 1.0058 1.0053 1.0276 1.0169 0.9991 0.9991 1.0106</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="50">2.1048 1.9117 1.9371 1.9287 1.9233 2.1548 4.1414 4.1717 3.7788 3.8461 3.9069 3.8387 3.6688 3.8603 3.9320 3.8804 4.0841 4.0765 3.9311 4.1117 4.1428 3.9434 4.1855 3.9476 3.8250 3.9525 1.0332 1.0023 1.0130 1.0086 1.0078 1.0157 1.0282 1.0133 1.0051 1.0050 1.0045 1.0075 1.0172 1.0119 1.0220 1.0397 1.0023 1.0058 1.0053 1.0276 1.0169 0.9991 0.9991 1.0106</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="50">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 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="52">0.9679 1.0052 0.2106 1.5683 1.5924 0.2038 1.5988 1.5941 2.0037 0.9238 0.9909 0.8931 0.9088 0.9371 1.0310 0.9271 1.0101 0.9980 0.9290 1.0061 1.0156 0.9047 1.0046 1.0127 1.3650 1.3494 0.9426 0.9958 1.0112 0.9943 0.9878 0.9877 0.9392 1.0061 1.0042 1.4105 1.4928 0.9026 1.4598 1.4854 0.8473 0.9957 1.0016 0.9942 1.0828 1.8254 0.9766 0.9721 0.9575 0.9775 0.9735 0.9978</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="52">0 16 0 22 1 2 1 6 2 6 3 4 3 7 4 7 5 22 6 18 7 19 8 9 8 12 8 14 8 26 9 10 9 27 9 28 10 11 10 29 10 30 11 13 11 31 11 32 12 16 12 17 13 15 13 33 13 34 14 35 14 36 14 37 15 21 15 38 15 39 16 18 17 19 17 40 18 20 19 20 20 41 21 42 21 43 21 44 22 23 23 24 23 45 24 25 24 46 25 47 25 48 25 49</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027774370</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1261.185259527309</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-46.18402 43.79747 -2.38655 -28.78489 27.58343 -1.20145 1.87853 -0.81091 1.06762</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.87731</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.31354</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
