<?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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.232649"
                        y3="0.685133"
                        z3="-1.295721"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.256569"
                        y3="1.396204"
                        z3="0.365435"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.572137"
                        y3="-1.341924"
                        z3="-0.500544"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.009267"
                        y3="0.518921"
                        z3="3.192713"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.737128"
                        y3="-1.333606"
                        z3="1.21606"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.840977"
                        y3="-1.583239"
                        z3="0.164171"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.080274"
                        y3="-2.019318"
                        z3="-2.538486"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.544052"
                        y3="-0.637379"
                        z3="1.291393"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.585066"
                        y3="0.628412"
                        z3="0.954032"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.981673"
                        y3="0.057805"
                        z3="0.792095"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.017241"
                        y3="-0.438252"
                        z3="-0.587035"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.632642"
                        y3="-0.29909"
                        z3="-1.109279"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.017094"
                        y3="0.930081"
                        z3="-0.422924"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.097552"
                        y3="1.423223"
                        z3="-1.104104"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.138073"
                        y3="1.758471"
                        z3="-0.327836"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.095381"
                        y3="2.687377"
                        z3="-1.668179"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.15327"
                        y3="3.018813"
                        z3="-0.898561"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.032928"
                        y3="3.480529"
                        z3="-1.565815"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.034435"
                        y3="-0.405762"
                        z3="0.229682"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.967762"
                        y3="0.276727"
                        z3="-0.251257"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.977778"
                        y3="0.329336"
                        z3="-0.008479"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.343891"
                        y3="0.201325"
                        z3="1.956463"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.714283"
                        y3="-0.990878"
                        z3="0.449849"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.766803"
                        y3="-0.854527"
                        z3="0.423104"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.379372"
                        y3="-1.344081"
                        z3="-1.441037"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.481589"
                        y3="-0.566621"
                        z3="1.752662"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.464024"
                        y3="-1.757591"
                        z3="-0.68301"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.827543"
                        y3="1.285227"
                        z3="3.3961"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.978582"
                        y3="-0.571314"
                        z3="2.388343"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.134296"
                        y3="-1.885801"
                        z3="-1.190328"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.973698"
                        y3="-1.580121"
                        z3="-3.314058"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.980168"
                        y3="3.036528"
                        z3="-2.182468"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.043406"
                        y3="3.626421"
                        z3="-0.811157"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.038996"
                        y3="4.467018"
                        z3="-2.008959"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.098615"
                        y3="-0.915334"
                        z3="2.566562"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.068362"
                        y3="-2.610651"
                        z3="-0.950756"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.542848"
                        y3="-2.169946"
                        z3="-0.002218"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.940774"
                        y3="0.765488"
                        z3="3.034804"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.755678"
                        y3="1.427238"
                        z3="4.471186"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.887726"
                        y3="2.255963"
                        z3="2.903458"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.838963"
                        y3="-1.03353"
                        z3="2.865748"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.126467"
                        y3="-0.593467"
                        z3="3.068124"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.205315"
                        y3="0.469523"
                        z3="2.155754"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.333639"
                        y3="-2.456908"
                        z3="-1.661077"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.304803"
                        y3="-0.984653"
                        z3="-1.779803"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.042363"
                        y3="-2.482887"
                        z3="-1.166909"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.11556"
                        y3="-0.563075"
                        z3="-3.681053"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.04174"
                        y3="-1.61472"
                        z3="-2.749836"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.917396"
                        y3="-2.265297"
                        z3="-4.156157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
               </bondArray>
               <formula concise="C19H18N4O8">
                  <atomArray count="19 18 4 8" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.2252999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9,24H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,30,29,31,18,16,17,26,27,14,15,22,24,23,25,13,19,20,21,9,11,10,12,3,8,4,6,5,7,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13,14,15)(18,19)(20,21,22,23)(26,27,28,29)(30,31)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,25.1/rA:49nOOOOOOOO1N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1s13;s2s13;s14;s15;s16s17;s3s8s13;s1s9s11;s2s10s12;s4s9;s5s10;s6s11;s7s12;s22s24;s23s25;s4;s5;s6;s7;s16;s17;s18;s26;s27;s3;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:2.2326,.6851,-1.2957;-2.2566,1.3962,.3654;.5721,-1.3419,-.5005;3.0093,.5189,3.1927;-5.7371,-1.3336,1.2161;5.841,-1.5832,.1642;-3.0803,-2.0193,-2.5385;-.5441,-.6374,1.2914;2.5851,.6284,.954;-3.9817,.0578,.7921;4.0172,-.4383,-.587;-2.6326,-.2991,-1.1093;-.0171,.9301,-.4229;1.0976,1.4232,-1.1041;-1.1381,1.7585,-.3278;1.0954,2.6874,-1.6682;-1.1533,3.0188,-.8986;-.0329,3.4805,-1.5658;-.0344,-.4058,.2297;2.9678,.2767,-.2513;-2.9778,.3293,-.0085;3.3439,.2013,1.9565;-4.7143,-.9909,.4498;4.7668,-.8545,.4231;-3.3794,-1.3441,-1.441;4.4816,-.5666,1.7527;-4.464,-1.7576,-.683;1.8275,1.2852,3.3961;-5.9786,-.5713,2.3883;6.1343,-1.8858,-1.1903;-1.9737,-1.5801,-3.3141;1.9802,3.0365,-2.1825;-2.0434,3.6264,-.8112;-.039,4.467,-2.009;5.0986,-.9153,2.5666;-5.0684,-2.6107,-.9508;.5428,-2.1699,-.0022;.9408,.7655,3.0348;1.7557,1.4272,4.4712;1.8877,2.256,2.9035;-6.839,-1.0335,2.8657;-5.1265,-.5935,3.0681;-6.2053,.4695,2.1558;5.3336,-2.4569,-1.6611;6.3048,-.9847,-1.7798;7.0424,-2.4829,-1.1669;-2.1156,-.5631,-3.6811;-1.0417,-1.6147,-2.7498;-1.9174,-2.2653,-4.1562;</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">1717</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">224</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1213</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3213.1081557677 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">5.308e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.456 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">0.316 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.777 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.23264918"
                                 y3="0.68513282"
                                 z3="-1.29572109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.25656857"
                                 y3="1.39620418"
                                 z3="0.36543494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.57213662"
                                 y3="-1.34192358"
                                 z3="-0.500544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.00926745"
                                 y3="0.51892077"
                                 z3="3.19271253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.73712836"
                                 y3="-1.33360583"
                                 z3="1.21605989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.84097694"
                                 y3="-1.58323898"
                                 z3="0.16417126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.08027405"
                                 y3="-2.01931822"
                                 z3="-2.53848601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.54405235"
                                 y3="-0.63737949"
                                 z3="1.29139288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.58506584"
                                 y3="0.62841215"
                                 z3="0.95403223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.98167291"
                                 y3="0.05780515"
                                 z3="0.79209499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.01724103"
                                 y3="-0.4382521"
                                 z3="-0.58703522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-2.63264159"
                                 y3="-0.29909013"
                                 z3="-1.10927855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.01709446"
                                 y3="0.93008082"
                                 z3="-0.42292397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.0975524"
                                 y3="1.42322285"
                                 z3="-1.1041044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.13807335"
                                 y3="1.75847079"
                                 z3="-0.32783592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.09538055"
                                 y3="2.68737655"
                                 z3="-1.66817903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.15326988"
                                 y3="3.01881315"
                                 z3="-0.89856086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.03292762"
                                 y3="3.48052881"
                                 z3="-1.56581491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.03443524"
                                 y3="-0.40576231"
                                 z3="0.22968166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.96776212"
                                 y3="0.27672742"
                                 z3="-0.25125686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.97777788"
                                 y3="0.32933625"
                                 z3="-0.00847901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.34389071"
                                 y3="0.20132528"
                                 z3="1.95646326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.71428299"
                                 y3="-0.99087818"
                                 z3="0.44984906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.76680269"
                                 y3="-0.85452723"
                                 z3="0.42310418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.37937157"
                                 y3="-1.34408076"
                                 z3="-1.44103723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.4815887"
                                 y3="-0.56662134"
                                 z3="1.75266184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.46402392"
                                 y3="-1.75759108"
                                 z3="-0.68301046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.82754314"
                                 y3="1.28522716"
                                 z3="3.39610044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.97858199"
                                 y3="-0.57131362"
                                 z3="2.38834329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.13429641"
                                 y3="-1.88580098"
                                 z3="-1.1903276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.97369821"
                                 y3="-1.58012123"
                                 z3="-3.31405805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.98016816"
                                 y3="3.03652805"
                                 z3="-2.1824677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.04340649"
                                 y3="3.62642079"
                                 z3="-0.81115739">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.03899616"
                                 y3="4.46701762"
                                 z3="-2.00895869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.09861549"
                                 y3="-0.91533412"
                                 z3="2.56656219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.06836173"
                                 y3="-2.61065079"
                                 z3="-0.95075603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5428485"
                                 y3="-2.16994586"
                                 z3="-0.00221765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.9407744"
                                 y3="0.76548849"
                                 z3="3.03480355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.75567813"
                                 y3="1.42723843"
                                 z3="4.47118616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.88772564"
                                 y3="2.25596308"
                                 z3="2.90345812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.83896339"
                                 y3="-1.03353043"
                                 z3="2.86574817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.12646728"
                                 y3="-0.59346665"
                                 z3="3.06812364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.20531544"
                                 y3="0.46952348"
                                 z3="2.15575396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.3336394"
                                 y3="-2.45690771"
                                 z3="-1.66107661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.30480296"
                                 y3="-0.98465313"
                                 z3="-1.77980285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.04236341"
                                 y3="-2.48288735"
                                 z3="-1.16690896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.1155597"
                                 y3="-0.56307496"
                                 z3="-3.68105281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.0417396"
                                 y3="-1.61471959"
                                 z3="-2.74983622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.91739629"
                                 y3="-2.26529697"
                                 z3="-4.15615732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a27 a36" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a39" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                        </bondArray>
                        <formula concise="C19H18N4O8">
                           <atomArray count="19 18 4 8" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.2252999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9,24H,1-4H3">
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                        </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">
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                        y3="0.685133"
                        z3="-1.295721"/>
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                        y3="-1.341924"
                        z3="-0.500544"/>
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                        z3="3.192713"/>
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                        y3="-1.333606"
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                        y3="-1.583239"
                        z3="0.164171"/>
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                        y3="-2.019318"
                        z3="-2.538486"/>
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                        x3="-0.544052"
                        y3="-0.637379"
                        z3="1.291393"/>
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                        y3="0.628412"
                        z3="0.954032"/>
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                        x3="-3.981673"
                        y3="0.057805"
                        z3="0.792095"/>
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                        id="a11"
                        x3="4.017241"
                        y3="-0.438252"
                        z3="-0.587035"/>
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                        id="a12"
                        x3="-2.632642"
                        y3="-0.29909"
                        z3="-1.109279"/>
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                        id="a13"
                        x3="-0.017094"
                        y3="0.930081"
                        z3="-0.422924"/>
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                        id="a14"
                        x3="1.097552"
                        y3="1.423223"
                        z3="-1.104104"/>
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                        x3="-1.138073"
                        y3="1.758471"
                        z3="-0.327836"/>
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                        id="a16"
                        x3="1.095381"
                        y3="2.687377"
                        z3="-1.668179"/>
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                        id="a17"
                        x3="-1.15327"
                        y3="3.018813"
                        z3="-0.898561"/>
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                        id="a18"
                        x3="-0.032928"
                        y3="3.480529"
                        z3="-1.565815"/>
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                        id="a19"
                        x3="-0.034435"
                        y3="-0.405762"
                        z3="0.229682"/>
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                        id="a20"
                        x3="2.967762"
                        y3="0.276727"
                        z3="-0.251257"/>
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                        id="a21"
                        x3="-2.977778"
                        y3="0.329336"
                        z3="-0.008479"/>
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                        id="a22"
                        x3="3.343891"
                        y3="0.201325"
                        z3="1.956463"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.714283"
                        y3="-0.990878"
                        z3="0.449849"/>
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                        id="a24"
                        x3="4.766803"
                        y3="-0.854527"
                        z3="0.423104"/>
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                        id="a25"
                        x3="-3.379372"
                        y3="-1.344081"
                        z3="-1.441037"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.481589"
                        y3="-0.566621"
                        z3="1.752662"/>
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                        id="a27"
                        x3="-4.464024"
                        y3="-1.757591"
                        z3="-0.68301"/>
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                        id="a28"
                        x3="1.827543"
                        y3="1.285227"
                        z3="3.3961"/>
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                        id="a29"
                        x3="-5.978582"
                        y3="-0.571314"
                        z3="2.388343"/>
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                        id="a30"
                        x3="6.134296"
                        y3="-1.885801"
                        z3="-1.190328"/>
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                        x3="-1.973698"
                        y3="-1.580121"
                        z3="-3.314058"/>
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                        id="a32"
                        x3="1.980168"
                        y3="3.036528"
                        z3="-2.182468"/>
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                        id="a33"
                        x3="-2.043406"
                        y3="3.626421"
                        z3="-0.811157"/>
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                        x3="-0.038996"
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                        z3="-2.008959"/>
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                        y3="-0.915334"
                        z3="2.566562"/>
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                        id="a36"
                        x3="-5.068362"
                        y3="-2.610651"
                        z3="-0.950756"/>
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                        id="a37"
                        x3="0.542848"
                        y3="-2.169946"
                        z3="-0.002218"/>
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                        id="a38"
                        x3="0.940774"
                        y3="0.765488"
                        z3="3.034804"/>
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                        id="a39"
                        x3="1.755678"
                        y3="1.427238"
                        z3="4.471186"/>
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                        id="a40"
                        x3="1.887726"
                        y3="2.255963"
                        z3="2.903458"/>
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                        id="a41"
                        x3="-6.838963"
                        y3="-1.03353"
                        z3="2.865748"/>
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                        id="a42"
                        x3="-5.126467"
                        y3="-0.593467"
                        z3="3.068124"/>
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                        id="a43"
                        x3="-6.205315"
                        y3="0.469523"
                        z3="2.155754"/>
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                        id="a44"
                        x3="5.333639"
                        y3="-2.456908"
                        z3="-1.661077"/>
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                        id="a45"
                        x3="6.304803"
                        y3="-0.984653"
                        z3="-1.779803"/>
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                        id="a46"
                        x3="7.042363"
                        y3="-2.482887"
                        z3="-1.166909"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.11556"
                        y3="-0.563075"
                        z3="-3.681053"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.04174"
                        y3="-1.61472"
                        z3="-2.749836"/>
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                        id="a49"
                        x3="-1.917396"
                        y3="-2.265297"
                        z3="-4.156157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
               </bondArray>
               <formula concise="C19H18N4O8">
                  <atomArray count="19 18 4 8" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.2252999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9,24H,1-4H3">
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               </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">-1555.82872566</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3213.10815577</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4768.93688143</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8516.23760011</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3747.30071868</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3105.62648106</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1549.79775540</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00389146</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">112.000047065518</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">112.000047065518</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">224.000094131036</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-143.558389077721</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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73.2337 73.8168 73.9693 74.1847 74.3539 74.6709 75.0639 75.1404 75.3958 75.4987 76.1238 76.4128 76.5480 76.5869 76.6456 76.7161 77.1289 77.3736 77.4341 77.6340 77.6398 77.9029 78.0327 78.1653 78.2327 78.4067 78.6145 78.6771 78.7785 78.8849 78.9909 79.0635 79.2384 79.4386 79.5528 79.6650 79.7405 79.8763 80.0535 80.1863 80.2485 80.4360 80.4770 80.5349 80.6812 80.7260 80.8547 80.9806 81.1328 81.3118 81.4735 81.5417 81.5944 81.8943 82.0519 82.1913 82.4398 82.6068 82.9821 83.0844 83.2104 83.2550 83.3967 83.4816 83.6575 83.7720 83.8732 83.8973 83.9730 84.0084 84.0770 84.2789 84.3177 84.5396 84.5570 84.6528 84.7010 84.7813 84.8997 84.9717 85.0917 85.4913 85.6126 85.6266 85.8338 85.9622 86.0721 86.1820 86.3041 86.5262 86.6113 86.6646 86.7151 86.8411 86.9230 87.0437 87.1665 87.2906 87.3120 87.4325 87.6336 87.6986 87.8504 87.8873 87.9899 88.1280 88.2139 88.3891 88.5040 88.6461 88.6941 88.7953 88.9032 88.9521 89.2562 89.4457 89.5907 89.7170 89.9705 90.2303 90.4009 90.6969 90.7455 90.9567 91.0190 91.1238 91.1258 91.4019 91.5835 91.8590 91.9594 92.0789 92.2605 92.4496 92.5849 92.6733 92.7543 92.8676 92.9669 93.0166 93.0808 93.2121 93.3319 93.4072 93.4460 93.5643 93.7057 93.7283 93.8374 94.0398 94.2110 94.3334 94.4710 94.5887 94.6446 94.6844 94.7842 95.0898 95.1169 95.2835 95.3696 95.5270 95.6219 95.7099 95.7844 96.1587 96.2279 96.2799 96.4596 96.5177 96.7015 96.7759 96.9964 97.1282 97.2719 97.3209 97.5661 97.6366 97.7026 97.8469 97.8921 98.0207 98.1827 98.2157 98.4218 98.5312 98.7378 99.0875 99.1789 99.2878 99.4081 99.6163 99.8176 99.8780 100.3116 100.5058 100.5679 100.7475 101.1219 101.1926 101.2673 101.4043 101.8545 101.9349 101.9518 102.0981 102.4205 102.5001 102.6639 102.9396 103.0456 103.3390 103.4820 103.5178 103.8438 104.1000 104.1670 104.3114 104.6387 104.7312 104.9109 104.9293 105.1011 105.2299 105.2547 105.3841 105.4594 105.6098 105.9722 106.0508 106.2681 106.3744 106.4230 106.5620 106.5903 106.6368 106.8318 106.9728 107.0716 107.2872 107.6035 107.7151 107.9348 108.0020 108.2742 108.5268 108.8507 109.0830 109.1980 109.3183 109.4156 109.6711 110.0638 110.1123 110.3889 110.6021 110.6456 110.9675 111.0381 111.1965 111.2953 111.6406 111.7461 111.8517 112.0460 112.3006 112.4962 112.5689 112.7710 113.3106 113.3640 113.4734 113.6043 113.7553 113.9233 113.9676 114.1984 114.2597 114.3414 114.5707 114.6845 115.0976 115.1643 115.2651 115.3122 115.3487 115.4448 115.5012 115.8503 115.9593 116.2204 116.3087 116.4196 116.6284 116.7285 117.0197 117.3756 117.4430 117.5037 117.8871 117.9505 118.0460 118.2246 118.4536 118.5223 118.6068 118.6854 118.7570 118.9202 119.0135 119.5668 119.6662 119.8666 120.2151 120.3605 120.7281 120.8241 121.3635 122.0665 122.2660 122.4832 122.7800 122.8995 123.0698 123.3788 123.5651 123.9660 124.0553 124.2938 124.4540 124.5576 124.7081 124.7685 125.6891 125.7536 126.4112 126.4815 126.6059 126.6523 126.7400 126.8552 126.9848 127.0908 127.2220 127.5614 127.6945 128.4041 128.4653 128.7381 128.8262 128.9188 129.0572 129.2859 129.5346 129.6323 130.2248 130.3361 130.7944 131.1015 131.5160 131.8995 131.9620 132.3541 132.9807 133.2571 133.6333 133.8986 133.9833 134.2825 134.4045 134.7816 134.9066 135.0397 135.1729 135.2909 135.5475 135.7689 136.0603 136.1969 136.4726 136.5114 136.6815 136.7114 137.4984 137.7326 137.8253 138.3028 138.4818 138.6354 138.7794 139.8736 140.1010 140.1153 140.2150 140.3866 140.4083 140.7817 140.8642 141.0187 141.1118 141.1458 141.2829 141.7675 141.8215 141.8962 141.9503 142.0583 142.2893 142.8613 142.9628 143.1139 143.2565 143.4105 143.4803 143.6563 143.7791 143.8816 144.0916 144.3693 144.4655 144.5130 144.7296 145.0139 145.2900 145.5146 145.7411 145.8324 146.0488 146.1660 146.7576 147.0342 147.2325 147.4584 147.6088 147.6382 147.7126 148.0044 148.0981 148.2663 148.4130 148.6120 148.8454 148.9095 149.1699 149.2579 149.8546 149.9889 150.5045 150.7598 151.0405 151.1421 151.2353 151.3178 151.7138 151.8639 152.5303 153.1500 153.3552 153.7168 153.8585 154.1812 154.2516 154.3685 154.7123 154.8789 154.9736 155.1084 155.2687 155.3400 155.5720 155.6469 155.8163 155.9889 156.1184 156.2430 156.6782 156.9235 157.5176 158.1317 159.0774 159.9572 160.4137 160.7635 160.8598 162.4885 162.6355 162.6771 162.8265 162.8662 163.6154 163.8700 164.4382 164.8303 164.8654 165.1275 165.3868 165.4806 166.1108 166.3932 166.7869 167.2225 167.2711 167.9191 168.3560 168.4256 168.4774 168.5114 168.7774 169.4636 169.6987 171.0697 171.1525 171.7137 172.3627 173.4431 174.5660 175.8312 176.8807 176.9628 177.3254 178.9143 179.4051 179.7891 179.9439 181.1704 181.9707 182.6803 183.7785 184.4697 185.1897 185.2145 185.3410 185.5589 185.6894 186.1578 186.3504 187.0321 187.5208 187.6193 188.1057 188.2381 188.4130 188.7671 189.5162 189.9006 190.0417 190.3830 191.2239 191.2923 191.4900 191.6003 191.6135 192.0375 193.2771 194.4842 194.5899 194.7858 196.4904 197.5202 200.7848 200.9493 201.3314 201.4350 201.4888 201.6456 201.8743 205.6408 205.6715 205.8501 205.8790 206.7038 207.3345 207.3846 209.2125 616.0622 629.9932 630.0691 632.1475 632.6844 634.4428 634.9270 635.1063 636.4914 642.0720 642.1152 643.6877 643.8989 644.3055 645.7922 645.8620 646.6143 646.6551 655.7279 887.9953 888.1066 897.2452 897.4909 1203.3983 1205.5802 1207.9580 1208.0126 1209.7128 1209.7367 1214.1420 1214.2300</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.262960 -0.257782 -0.269834 -0.265868 -0.269196 -0.267960 -0.268440 -0.335328 -0.391725 -0.348842 -0.347708 -0.394475 0.022304 0.190753 0.202382 -0.165409 -0.164231 -0.099057 0.374984 0.331995 0.348218 0.381974 0.396828 0.389302 0.373474 -0.305535 -0.304146 -0.126435 -0.121349 -0.120090 -0.117341 0.128980 0.128643 0.131014 0.125348 0.123038 0.201719 0.124736 0.120473 0.103999 0.117959 0.112663 0.106808 0.107413 0.108084 0.119821 0.106280 0.102601 0.121921</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2630 8.2578 8.2698 8.2659 8.2692 8.2680 8.2684 8.3353 7.3917 7.3488 7.3477 7.3945 5.9777 5.8092 5.7976 6.1654 6.1642 6.0991 5.6250 5.6680 5.6518 5.6180 5.6032 5.6107 5.6265 6.3055 6.3041 6.1264 6.1213 6.1201 6.1173 0.8710 0.8714 0.8690 0.8747 0.8770 0.7983 0.8753 0.8795 0.8960 0.8820 0.8873 0.8932 0.8926 0.8919 0.8802 0.8937 0.8974 0.8781</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="49">-0.2630 -0.2578 -0.2698 -0.2659 -0.2692 -0.2680 -0.2684 -0.3353 -0.3917 -0.3488 -0.3477 -0.3945 0.0223 0.1908 0.2024 -0.1654 -0.1642 -0.0991 0.3750 0.3320 0.3482 0.3820 0.3968 0.3893 0.3735 -0.3055 -0.3041 -0.1264 -0.1213 -0.1201 -0.1173 0.1290 0.1286 0.1310 0.1253 0.1230 0.2017 0.1247 0.1205 0.1040 0.1180 0.1127 0.1068 0.1074 0.1081 0.1198 0.1063 0.1026 0.1219</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1414 2.1503 2.1966 2.1491 2.1394 2.1379 2.1409 2.1321 2.9165 2.9757 2.9690 2.9194 3.5411 3.9007 3.8493 4.0233 4.0213 3.9489 4.1011 4.3265 4.3121 4.0672 4.0224 4.0197 4.0690 3.9218 3.9248 3.8585 3.8734 3.8730 3.8716 1.0093 1.0096 0.9974 1.0227 1.0231 1.0418 0.9996 0.9943 0.9971 0.9922 0.9983 0.9988 0.9989 0.9990 0.9923 0.9984 1.0000 0.9936</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1414 2.1503 2.1966 2.1491 2.1394 2.1379 2.1409 2.1321 2.9165 2.9757 2.9690 2.9194 3.5411 3.9007 3.8493 4.0233 4.0213 3.9489 4.1011 4.3265 4.3121 4.0672 4.0224 4.0197 4.0690 3.9218 3.9248 3.8585 3.8734 3.8730 3.8716 1.0093 1.0096 0.9974 1.0227 1.0231 1.0418 0.9996 0.9943 0.9971 0.9922 0.9983 0.9988 0.9989 0.9990 0.9923 0.9984 1.0000 0.9936</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">0.9311 1.1278 0.9443 1.1271 1.1959 0.9675 1.2144 0.8815 1.1960 0.8918 1.1954 0.8925 1.2018 0.8896 2.0031 1.4424 1.3357 1.5623 1.3206 1.5685 1.3189 1.4334 1.3412 1.3147 1.2927 0.8802 1.4681 1.4659 1.4294 0.9695 1.4246 0.9689 0.9693 1.3898 1.3757 1.3788 1.3969 0.9805 0.9797 0.9705 0.9868 0.9789 0.9845 0.9778 0.9777 0.9779 0.9779 0.9844 0.9800 0.9734 0.9866</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 13 0 19 1 14 1 20 2 18 2 36 3 21 3 27 4 22 4 28 5 23 5 29 6 24 6 30 7 18 8 19 8 21 9 20 9 22 10 19 10 23 11 20 11 24 12 13 12 14 12 18 13 15 14 16 15 17 15 31 16 17 16 32 17 33 21 25 22 26 23 25 24 26 25 34 26 35 27 37 27 38 27 39 28 40 28 41 28 42 29 43 29 44 29 45 30 46 30 47 30 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025816540</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1555.854542201088</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.49492 -0.23060 0.26432 -1.36202 1.54676 0.18475 -0.19179 -0.32063 -0.51242</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.60545</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.53892</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
