<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.527823"
                        y3="2.237726"
                        z3="0.350464"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.302065"
                        y3="-0.436057"
                        z3="-0.227146"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.669528"
                        y3="2.207357"
                        z3="-1.909686"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.755569"
                        y3="1.653522"
                        z3="-0.792661"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.272108"
                        y3="0.857164"
                        z3="-1.348801"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.978615"
                        y3="-3.90869"
                        z3="-0.186496"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.60629"
                        y3="-1.602641"
                        z3="-0.217493"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.282052"
                        y3="-3.37655"
                        z3="1.769586"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.199032"
                        y3="-4.888224"
                        z3="0.25146"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.206516"
                        y3="-4.557734"
                        z3="1.41312"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.886662"
                        y3="2.680567"
                        z3="0.599439"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.123435"
                        y3="4.066242"
                        z3="0.009915"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.896636"
                        y3="1.662509"
                        z3="0.081441"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.95154"
                        y3="2.745333"
                        z3="2.120757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.059771"
                        y3="2.053336"
                        z3="-0.882467"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.103394"
                        y3="1.273048"
                        z3="-1.811171"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.197713"
                        y3="0.429368"
                        z3="-2.187468"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.76213"
                        y3="-1.702795"
                        z3="0.73394"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.431422"
                        y3="-0.675221"
                        z3="1.742207"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.49395"
                        y3="-0.023015"
                        z3="-1.557013"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.194791"
                        y3="1.304336"
                        z3="-3.17586"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.026899"
                        y3="-2.966628"
                        z3="0.770521"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.00323"
                        y3="0.40026"
                        z3="-3.559381"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.785325"
                        y3="0.858301"
                        z3="-4.042779"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.096333"
                        y3="-0.321191"
                        z3="1.927297"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.415841"
                        y3="-0.022974"
                        z3="2.476351"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.245366"
                        y3="0.690464"
                        z3="2.809189"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.069001"
                        y3="0.972439"
                        z3="3.376494"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.742045"
                        y3="1.339041"
                        z3="3.537303"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.576314"
                        y3="-3.990118"
                        z3="-1.499024"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.093147"
                        y3="4.438249"
                        z3="0.342791"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.124766"
                        y3="4.060202"
                        z3="-1.077203"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.365785"
                        y3="4.771612"
                        z3="0.354097"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.682694"
                        y3="0.66631"
                        z3="0.472055"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.894489"
                        y3="1.940265"
                        z3="0.423122"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.917407"
                        y3="1.612929"
                        z3="-1.004519"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.214771"
                        y3="3.443078"
                        z3="2.520829"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.77584"
                        y3="1.765333"
                        z3="2.567209"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.938246"
                        y3="3.081522"
                        z3="2.438396"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.350285"
                        y3="1.555292"
                        z3="0.128998"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.957131"
                        y3="-0.816165"
                        z3="-2.154588"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.197041"
                        y3="0.810806"
                        z3="-1.500488"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.147173"
                        y3="1.653508"
                        z3="-3.538426"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.770859"
                        y3="0.031705"
                        z3="-4.226886"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.590787"
                        y3="0.860676"
                        z3="-5.107383"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.681929"
                        y3="-0.832378"
                        z3="1.37689"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.454812"
                        y3="-0.296244"
                        z3="2.35944"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.284398"
                        y3="0.965496"
                        z3="2.931016"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.84157"
                        y3="1.466968"
                        z3="3.949958"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.476158"
                        y3="2.123931"
                        z3="4.232976"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.319879"
                        y3="-3.113714"
                        z3="-2.088601"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.658192"
                        y3="-4.055505"
                        z3="-1.425263"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.181696"
                        y3="-4.88319"
                        z3="-1.973611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-2.5278,2.2377,.3505;3.3021,-.4361,-.2271;-2.6695,2.2074,-1.9097;-.7556,1.6535,-.7927;1.2721,.8572,-1.3488;.9786,-3.9087,-.1865;2.6063,-1.6026,-.2175;.2821,-3.3765,1.7696;.199,-4.8882,.2515;-.2065,-4.5577,1.4131;-3.8867,2.6806,.5994;-4.1234,4.0662,.0099;-4.8966,1.6625,.0814;-3.9515,2.7453,2.1208;-2.0598,2.0533,-.8825;.1034,1.273,-1.8112;2.1977,.4294,-2.1875;1.7621,-1.7028,.7339;1.4314,-.6752,1.7422;3.4939,-.023,-1.557;-.1948,1.3043,-3.1759;1.0269,-2.9666,.7705;2.0032,.4003,-3.5594;.7853,.8583,-4.0428;.0963,-.3212,1.9273;2.4158,-.023,2.4764;-.2454,.6905,2.8092;2.069,.9724,3.3765;.742,1.339,3.5373;1.5763,-3.9901,-1.499;-5.0931,4.4382,.3428;-4.1248,4.0602,-1.0772;-3.3658,4.7716,.3541;-4.6827,.6663,.4721;-5.8945,1.9403,.4231;-4.9174,1.6129,-1.0045;-3.2148,3.4431,2.5208;-3.7758,1.7653,2.5672;-4.9382,3.0815,2.4384;-.3503,1.5553,.129;3.9571,-.8162,-2.1546;4.197,.8108,-1.5005;-1.1472,1.6535,-3.5384;2.7709,.0317,-4.2269;.5908,.8607,-5.1074;-.6819,-.8324,1.3769;3.4548,-.2962,2.3594;-1.2844,.9655,2.931;2.8416,1.467,3.95;.4762,2.1239,4.233;1.3199,-3.1137,-2.0886;2.6582,-4.0555,-1.4253;1.1817,-4.8832,-1.9736;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1723</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">216</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1252</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2990.0563371453 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.289e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.554 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">0.279 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.841 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="-2.52782258"
                                 y3="2.2377262"
                                 z3="0.3504638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.3020646"
                                 y3="-0.43605707"
                                 z3="-0.22714575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.66952847"
                                 y3="2.20735652"
                                 z3="-1.9096856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.75556885"
                                 y3="1.65352228"
                                 z3="-0.79266088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.27210805"
                                 y3="0.85716398"
                                 z3="-1.34880078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.97861515"
                                 y3="-3.90868991"
                                 z3="-0.18649626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.60628999"
                                 y3="-1.6026405"
                                 z3="-0.21749327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.28205212"
                                 y3="-3.37654981"
                                 z3="1.7695861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.19903205"
                                 y3="-4.88822389"
                                 z3="0.25146019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.20651615"
                                 y3="-4.55773374"
                                 z3="1.4131201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.88666205"
                                 y3="2.68056666"
                                 z3="0.59943893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.12343542"
                                 y3="4.06624197"
                                 z3="0.00991492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.89663577"
                                 y3="1.66250919"
                                 z3="0.08144125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.95153996"
                                 y3="2.745333"
                                 z3="2.12075729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.05977102"
                                 y3="2.05333577"
                                 z3="-0.88246671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.10339441"
                                 y3="1.27304839"
                                 z3="-1.81117143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.19771334"
                                 y3="0.42936814"
                                 z3="-2.18746831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.76212972"
                                 y3="-1.7027949"
                                 z3="0.73394031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.43142166"
                                 y3="-0.675221"
                                 z3="1.74220677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.49394983"
                                 y3="-0.02301465"
                                 z3="-1.55701295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.19479091"
                                 y3="1.3043359"
                                 z3="-3.17586001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.02689869"
                                 y3="-2.96662771"
                                 z3="0.77052093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.00322961"
                                 y3="0.4002602"
                                 z3="-3.55938118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.78532549"
                                 y3="0.85830145"
                                 z3="-4.04277881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.09633296"
                                 y3="-0.32119066"
                                 z3="1.92729724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.41584054"
                                 y3="-0.0229743"
                                 z3="2.47635064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.24536575"
                                 y3="0.69046444"
                                 z3="2.80918893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.06900133"
                                 y3="0.97243927"
                                 z3="3.37649446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.74204452"
                                 y3="1.33904102"
                                 z3="3.53730325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.57631354"
                                 y3="-3.99011838"
                                 z3="-1.49902448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.09314699"
                                 y3="4.43824869"
                                 z3="0.34279054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.12476603"
                                 y3="4.06020152"
                                 z3="-1.07720287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.36578501"
                                 y3="4.77161179"
                                 z3="0.35409689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.68269429"
                                 y3="0.66631037"
                                 z3="0.47205515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.89448942"
                                 y3="1.94026542"
                                 z3="0.42312219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.91740704"
                                 y3="1.61292872"
                                 z3="-1.00451875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.21477078"
                                 y3="3.4430776"
                                 z3="2.52082856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.77584021"
                                 y3="1.76533261"
                                 z3="2.56720895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.93824586"
                                 y3="3.0815222"
                                 z3="2.43839583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.35028452"
                                 y3="1.55529207"
                                 z3="0.12899819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.95713066"
                                 y3="-0.81616452"
                                 z3="-2.15458755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.19704108"
                                 y3="0.81080582"
                                 z3="-1.50048757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.14717293"
                                 y3="1.65350785"
                                 z3="-3.53842613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.77085942"
                                 y3="0.03170479"
                                 z3="-4.22688645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.59078682"
                                 y3="0.86067641"
                                 z3="-5.10738331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.68192876"
                                 y3="-0.83237756"
                                 z3="1.37688983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.4548115"
                                 y3="-0.29624435"
                                 z3="2.35943998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.28439836"
                                 y3="0.96549627"
                                 z3="2.9310162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.84156957"
                                 y3="1.46696828"
                                 z3="3.9499579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.4761578"
                                 y3="2.12393089"
                                 z3="4.2329762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.31987915"
                                 y3="-3.11371436"
                                 z3="-2.08860138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.65819242"
                                 y3="-4.0555047"
                                 z3="-1.42526309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.18169608"
                                 y3="-4.88318994"
                                 z3="-1.9736111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-2.5278,2.2377,.3505;3.3021,-.4361,-.2271;-2.6695,2.2074,-1.9097;-.7556,1.6535,-.7927;1.2721,.8572,-1.3488;.9786,-3.9087,-.1865;2.6063,-1.6026,-.2175;.2821,-3.3765,1.7696;.199,-4.8882,.2515;-.2065,-4.5577,1.4131;-3.8867,2.6806,.5994;-4.1234,4.0662,.0099;-4.8966,1.6625,.0814;-3.9515,2.7453,2.1208;-2.0598,2.0533,-.8825;.1034,1.273,-1.8112;2.1977,.4294,-2.1875;1.7621,-1.7028,.7339;1.4314,-.6752,1.7422;3.4939,-.023,-1.557;-.1948,1.3043,-3.1759;1.0269,-2.9666,.7705;2.0032,.4003,-3.5594;.7853,.8583,-4.0428;.0963,-.3212,1.9273;2.4158,-.023,2.4764;-.2454,.6905,2.8092;2.069,.9724,3.3765;.742,1.339,3.5373;1.5763,-3.9901,-1.499;-5.0931,4.4382,.3428;-4.1248,4.0602,-1.0772;-3.3658,4.7716,.3541;-4.6827,.6663,.4721;-5.8945,1.9403,.4231;-4.9174,1.6129,-1.0045;-3.2148,3.4431,2.5208;-3.7758,1.7653,2.5672;-4.9382,3.0815,2.4384;-.3503,1.5553,.129;3.9571,-.8162,-2.1546;4.197,.8108,-1.5005;-1.1472,1.6535,-3.5384;2.7709,.0317,-4.2269;.5908,.8607,-5.1074;-.6819,-.8324,1.3769;3.4548,-.2962,2.3594;-1.2844,.9655,2.931;2.8416,1.467,3.95;.4762,2.1239,4.233;1.3199,-3.1137,-2.0886;2.6582,-4.0555,-1.4253;1.1817,-4.8832,-1.9736;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        x3="-2.527823"
                        y3="2.237726"
                        z3="0.350464"/>
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                        y3="-0.436057"
                        z3="-0.227146"/>
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                        x3="-2.669528"
                        y3="2.207357"
                        z3="-1.909686"/>
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                        y3="1.653522"
                        z3="-0.792661"/>
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                        id="a5"
                        x3="1.272108"
                        y3="0.857164"
                        z3="-1.348801"/>
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                        x3="0.978615"
                        y3="-3.90869"
                        z3="-0.186496"/>
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                        x3="2.60629"
                        y3="-1.602641"
                        z3="-0.217493"/>
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                        y3="-4.888224"
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                        y3="-4.557734"
                        z3="1.41312"/>
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                        y3="2.680567"
                        z3="0.599439"/>
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                        id="a12"
                        x3="-4.123435"
                        y3="4.066242"
                        z3="0.009915"/>
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                        z3="2.120757"/>
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                        y3="1.273048"
                        z3="-1.811171"/>
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                        id="a17"
                        x3="2.197713"
                        y3="0.429368"
                        z3="-2.187468"/>
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                        x3="1.76213"
                        y3="-1.702795"
                        z3="0.73394"/>
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                        id="a19"
                        x3="1.431422"
                        y3="-0.675221"
                        z3="1.742207"/>
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                        id="a20"
                        x3="3.49395"
                        y3="-0.023015"
                        z3="-1.557013"/>
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                        id="a21"
                        x3="-0.194791"
                        y3="1.304336"
                        z3="-3.17586"/>
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                        id="a22"
                        x3="1.026899"
                        y3="-2.966628"
                        z3="0.770521"/>
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                        id="a23"
                        x3="2.00323"
                        y3="0.40026"
                        z3="-3.559381"/>
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                        id="a24"
                        x3="0.785325"
                        y3="0.858301"
                        z3="-4.042779"/>
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                        id="a25"
                        x3="0.096333"
                        y3="-0.321191"
                        z3="1.927297"/>
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                        id="a26"
                        x3="2.415841"
                        y3="-0.022974"
                        z3="2.476351"/>
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                        id="a27"
                        x3="-0.245366"
                        y3="0.690464"
                        z3="2.809189"/>
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                        id="a28"
                        x3="2.069001"
                        y3="0.972439"
                        z3="3.376494"/>
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                        id="a29"
                        x3="0.742045"
                        y3="1.339041"
                        z3="3.537303"/>
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                        x3="1.576314"
                        y3="-3.990118"
                        z3="-1.499024"/>
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                        x3="-5.093147"
                        y3="4.438249"
                        z3="0.342791"/>
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                        id="a32"
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                        z3="-1.077203"/>
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                        id="a33"
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                        z3="0.354097"/>
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                        id="a34"
                        x3="-4.682694"
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                        id="a35"
                        x3="-5.894489"
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                        z3="0.423122"/>
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                        id="a36"
                        x3="-4.917407"
                        y3="1.612929"
                        z3="-1.004519"/>
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                        id="a37"
                        x3="-3.214771"
                        y3="3.443078"
                        z3="2.520829"/>
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                        id="a38"
                        x3="-3.77584"
                        y3="1.765333"
                        z3="2.567209"/>
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                        id="a39"
                        x3="-4.938246"
                        y3="3.081522"
                        z3="2.438396"/>
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                        id="a40"
                        x3="-0.350285"
                        y3="1.555292"
                        z3="0.128998"/>
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                        id="a41"
                        x3="3.957131"
                        y3="-0.816165"
                        z3="-2.154588"/>
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                        id="a42"
                        x3="4.197041"
                        y3="0.810806"
                        z3="-1.500488"/>
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                        id="a43"
                        x3="-1.147173"
                        y3="1.653508"
                        z3="-3.538426"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.770859"
                        y3="0.031705"
                        z3="-4.226886"/>
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                        id="a45"
                        x3="0.590787"
                        y3="0.860676"
                        z3="-5.107383"/>
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                        id="a46"
                        x3="-0.681929"
                        y3="-0.832378"
                        z3="1.37689"/>
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                        id="a47"
                        x3="3.454812"
                        y3="-0.296244"
                        z3="2.35944"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.284398"
                        y3="0.965496"
                        z3="2.931016"/>
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                        id="a49"
                        x3="2.84157"
                        y3="1.466968"
                        z3="3.949958"/>
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                        id="a50"
                        x3="0.476158"
                        y3="2.123931"
                        z3="4.232976"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.319879"
                        y3="-3.113714"
                        z3="-2.088601"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.658192"
                        y3="-4.055505"
                        z3="-1.425263"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.181696"
                        y3="-4.88319"
                        z3="-1.973611"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
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                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
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                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
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                  <bond atomRefs2="a26 a28" order="S"/>
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                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
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                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-2.5278,2.2377,.3505;3.3021,-.4361,-.2271;-2.6695,2.2074,-1.9097;-.7556,1.6535,-.7927;1.2721,.8572,-1.3488;.9786,-3.9087,-.1865;2.6063,-1.6026,-.2175;.2821,-3.3765,1.7696;.199,-4.8882,.2515;-.2065,-4.5577,1.4131;-3.8867,2.6806,.5994;-4.1234,4.0662,.0099;-4.8966,1.6625,.0814;-3.9515,2.7453,2.1208;-2.0598,2.0533,-.8825;.1034,1.273,-1.8112;2.1977,.4294,-2.1875;1.7621,-1.7028,.7339;1.4314,-.6752,1.7422;3.4939,-.023,-1.557;-.1948,1.3043,-3.1759;1.0269,-2.9666,.7705;2.0032,.4003,-3.5594;.7853,.8583,-4.0428;.0963,-.3212,1.9273;2.4158,-.023,2.4764;-.2454,.6905,2.8092;2.069,.9724,3.3765;.742,1.339,3.5373;1.5763,-3.9901,-1.499;-5.0931,4.4382,.3428;-4.1248,4.0602,-1.0772;-3.3658,4.7716,.3541;-4.6827,.6663,.4721;-5.8945,1.9403,.4231;-4.9174,1.6129,-1.0045;-3.2148,3.4431,2.5208;-3.7758,1.7653,2.5672;-4.9382,3.0815,2.4384;-.3503,1.5553,.129;3.9571,-.8162,-2.1546;4.197,.8108,-1.5005;-1.1472,1.6535,-3.5384;2.7709,.0317,-4.2269;.5908,.8607,-5.1074;-.6819,-.8324,1.3769;3.4548,-.2962,2.3594;-1.2844,.9655,2.931;2.8416,1.467,3.95;.4762,2.1239,4.233;1.3199,-3.1137,-2.0886;2.6582,-4.0555,-1.4253;1.1817,-4.8832,-1.9736;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1384.96634900</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2990.05633715</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4375.02268615</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7829.31733240</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3454.29464626</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.26511747</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.29876847</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00410903</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">108.000021111798</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">108.000021111798</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">216.000042223597</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.293684972916</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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                            size="1252"
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-10.3476 -10.2830 -10.0952 -9.7196 -9.4858 -9.0798 -8.7899 0.2426 0.9851 1.3338 1.5482 1.5939 2.5629 2.6317 2.9270 3.4512 3.6128 3.6381 3.8047 3.8561 3.9858 4.0450 4.0806 4.2367 4.4557 4.5016 4.6267 4.7103 4.7558 4.9285 5.0956 5.1210 5.3569 5.4812 5.5539 5.6487 5.6793 5.9229 5.9468 6.1045 6.1418 6.1790 6.2860 6.4157 6.4570 6.5584 6.6337 6.7087 6.7824 6.8552 6.9652 6.9853 7.1250 7.2452 7.3631 7.5036 7.7087 7.7630 7.8408 7.9863 8.0448 8.3027 8.3502 8.4636 8.5489 8.6494 8.8019 8.9986 9.0964 9.1587 9.2348 9.3001 9.3913 9.4888 9.5871 9.7020 9.8211 9.9092 9.9816 10.0925 10.2890 10.3176 10.4330 10.5755 10.6389 10.7222 10.7858 10.9430 11.0315 11.1132 11.2508 11.3384 11.4554 11.5041 11.5860 11.6385 11.8342 11.9155 11.9432 12.0156 12.0878 12.1307 12.2370 12.2646 12.4232 12.4712 12.7214 12.7606 12.8638 12.9322 13.0350 13.0802 13.1919 13.2670 13.3670 13.4088 13.4774 13.6474 13.6967 13.7928 13.8656 13.9724 14.0738 14.1615 14.1793 14.2418 14.2975 14.3660 14.5485 14.5963 14.6751 14.7226 14.8567 14.9409 14.9709 15.0236 15.0792 15.1327 15.3027 15.3721 15.4459 15.5990 15.6637 15.7610 15.8930 15.9342 16.0356 16.1530 16.2437 16.2953 16.3435 16.4585 16.5110 16.6547 16.8216 17.0150 17.1432 17.3834 17.4568 17.5651 17.6785 17.7943 17.9478 18.1252 18.1311 18.2906 18.3243 18.4664 18.7501 18.8817 19.0019 19.1012 19.1720 19.2422 19.3560 19.4869 19.6119 19.7212 19.8407 20.0133 20.1753 20.2822 20.3372 20.4662 20.5692 20.6761 20.8310 20.8771 21.0783 21.1013 21.1717 21.2844 21.5067 21.5377 21.6591 21.8415 21.8899 21.9702 22.1375 22.2319 22.2904 22.5171 22.5827 22.6284 22.8167 22.8516 23.0808 23.2591 23.3474 23.5093 23.6233 23.7364 23.8029 23.8904 23.9552 24.0017 24.1033 24.2883 24.4787 24.5211 24.7261 24.7978 24.9077 25.1066 25.2293 25.4250 25.4565 25.6714 25.8104 26.0182 26.1400 26.3279 26.4669 26.5763 26.7189 26.9774 27.1523 27.2828 27.2988 27.5150 27.6327 27.6802 27.7492 27.8397 28.0927 28.1319 28.3286 28.5239 28.6241 28.6858 28.7250 28.8694 29.0811 29.1416 29.2307 29.2599 29.4454 29.6290 29.8845 29.9585 30.0150 30.1499 30.3491 30.4032 30.6197 30.6865 30.8194 31.0298 31.0928 31.2228 31.3198 31.4510 31.6888 31.7236 31.8159 31.9898 32.0930 32.1692 32.2012 32.3641 32.5719 32.6205 32.8331 32.9785 33.0763 33.2002 33.4101 33.5134 33.6829 33.8301 33.9816 34.0921 34.2256 34.3423 34.4796 34.5216 34.6354 34.7698 34.8063 34.8803 34.9759 35.2028 35.2914 35.5326 35.6313 35.8275 36.0672 36.1701 36.4073 36.5558 36.6008 36.7711 36.8123 36.9749 37.1401 37.4567 37.6123 37.6701 37.8160 37.9272 38.0597 38.0915 38.2341 38.2845 38.4254 38.5859 38.6626 38.8516 38.9203 39.1206 39.1647 39.2080 39.3156 39.4844 39.7051 39.7734 39.8730 40.1252 40.2631 40.3009 40.4924 40.6613 40.7631 40.8605 40.9611 41.0600 41.3202 41.3598 41.5649 41.6998 41.8459 41.8930 42.0392 42.1897 42.2845 42.4128 42.4935 42.6727 42.8228 42.8614 42.9164 43.0135 43.1518 43.2432 43.3512 43.4798 43.5517 43.7517 43.8121 43.8612 44.1620 44.1739 44.3419 44.3989 44.5072 44.6407 44.7677 44.9360 44.9756 45.2695 45.3882 45.5133 45.6083 45.7212 45.8216 46.0230 46.1420 46.3159 46.4066 46.6108 46.6288 46.8082 46.9141 47.0019 47.2067 47.3081 47.3809 47.6187 47.8149 47.8701 48.1255 48.2381 48.3678 48.5413 48.5966 48.7668 48.9750 49.0070 49.2568 49.3208 49.5067 49.6612 49.7633 49.9877 50.1777 50.2863 50.4209 50.5395 50.5932 50.9480 51.0165 51.2004 51.4621 51.5668 51.6797 51.9456 52.1474 52.3983 52.4477 52.6365 52.9488 53.0944 53.3134 53.5200 53.7937 54.3835 54.5858 54.6359 54.7892 55.1611 55.3891 55.5041 55.9212 56.0587 56.3294 56.5205 56.6395 56.7840 57.0393 57.2779 57.4837 57.6183 57.6893 57.8650 58.0301 58.2306 58.2839 58.4503 58.6637 59.0026 59.1941 59.3890 59.4831 59.7330 59.7423 59.9288 60.2354 60.2706 60.4924 60.7406 61.1123 61.3847 61.6468 61.7355 61.8570 62.0895 62.3014 62.4579 62.6593 62.8209 63.0028 63.0862 63.6637 63.7812 63.9014 63.9745 64.3430 64.4649 64.6612 65.2966 65.4727 65.6438 66.0245 66.1068 66.3434 66.8682 67.0037 67.0387 67.2174 67.4657 67.6100 67.8839 67.9782 68.2647 68.3223 68.6580 68.7539 68.8757 69.0341 69.1978 69.5376 69.7836 69.8979 70.1706 70.4155 70.5941 70.7790 71.0618 71.1293 71.1822 71.6178 71.8564 71.9093 72.1857 72.4158 72.7055 72.9402 73.1066 73.2695 73.4429 73.5769 73.7072 74.0721 74.1783 74.5566 74.7298 75.0222 75.2710 75.4009 75.8169 75.9904 76.1501 76.3696 76.4195 76.4438 76.4605 76.7157 76.9108 77.0096 77.1183 77.2112 77.2200 77.5661 77.8488 77.9796 78.0447 78.2202 78.2665 78.4694 78.6935 78.8274 78.9002 78.9691 79.0815 79.1386 79.3408 79.4482 79.5616 79.7791 79.9068 80.0642 80.2197 80.2786 80.4241 80.5898 80.6866 80.7948 80.9213 81.0976 81.3884 81.4105 81.6668 81.8982 81.9823 82.2320 82.3363 82.4504 82.4580 82.5723 82.8110 82.9106 83.2066 83.4371 83.5339 83.6125 83.7347 83.7783 83.9887 84.1326 84.2836 84.3294 84.6617 84.6789 84.7338 84.8890 84.9043 85.0061 85.2230 85.2575 85.3501 85.4413 85.5190 85.6819 85.8298 85.9286 86.0713 86.1441 86.3643 86.3909 86.4453 86.5552 86.7738 86.9121 87.0251 87.0749 87.2454 87.3695 87.5644 87.7315 87.8119 87.9802 88.0287 88.2131 88.2794 88.3936 88.4971 88.6410 88.6752 88.8335 88.9827 89.1309 89.3098 89.3879 89.4800 89.7534 89.8355 89.8674 89.9486 90.0580 90.1396 90.3434 90.5820 90.6456 91.0074 91.0772 91.1328 91.2434 91.2948 91.5124 91.5813 91.6794 91.7895 91.8733 91.9697 92.0485 92.3177 92.4302 92.4761 92.6384 92.7228 92.7567 92.8673 93.0207 93.1029 93.2210 93.2378 93.3250 93.5161 93.7201 93.8845 94.0113 94.0760 94.2761 94.4479 94.4643 94.6566 94.8269 94.8771 94.8887 94.9743 95.1584 95.4441 95.5519 95.6972 95.8054 95.9354 95.9485 96.0481 96.3188 96.4933 96.5571 96.5851 96.7544 96.8958 97.1931 97.2340 97.2873 97.3558 97.5182 97.5664 97.7700 97.8107 97.9726 98.1369 98.2447 98.3208 98.4189 98.6578 98.7519 98.7896 98.9403 98.9911 99.2922 99.3626 99.6161 99.7011 99.8103 99.9884 100.1332 100.2597 100.5765 100.7708 100.8550 101.1555 101.3941 101.4684 101.6152 101.6935 102.0101 102.3059 102.3631 102.4616 102.7740 102.9773 103.0202 103.1726 103.2796 103.5115 103.6043 103.8557 103.8934 103.9737 104.0638 104.1479 104.2765 104.5756 104.6343 104.7863 104.9224 105.1520 105.3075 105.4515 105.6160 105.6421 105.7563 105.8409 105.9329 106.0372 106.1746 106.2491 106.4069 106.5596 106.6597 106.8990 107.1658 107.2477 107.3765 107.5262 107.7352 107.8094 107.8937 108.0069 108.1394 108.2699 108.3811 108.5644 108.6602 108.7711 108.9006 108.9980 109.0963 109.4099 109.5342 109.6565 109.8781 110.1157 110.2570 110.3042 110.5507 110.8000 111.0276 111.0624 111.1361 111.2665 111.3079 111.4422 111.6608 111.9356 111.9730 112.1719 112.3863 112.4315 112.7304 112.8484 113.1288 113.1672 113.2559 113.3015 113.5123 113.6744 113.9216 114.1984 114.3027 114.3853 114.4584 114.5591 114.7952 114.9526 115.0581 115.1367 115.2214 115.3304 115.4543 115.6599 115.7993 115.9446 115.9966 116.0633 116.1225 116.1792 116.3745 116.5163 116.6093 116.8909 116.9497 117.0837 117.2149 117.5824 117.6020 117.7210 117.7720 117.9365 118.1341 118.2284 118.3007 118.5438 118.6348 119.0432 119.0997 119.2209 119.3347 119.5523 119.6435 120.1922 120.3130 120.4467 120.6439 120.9469 121.0979 121.1785 121.2487 121.5206 121.7306 121.8735 121.9812 122.0849 122.2359 122.2917 122.4141 122.5715 122.8525 123.0715 123.2066 123.3843 123.5787 124.1511 124.4152 124.7356 125.0788 125.2914 125.4113 125.8290 126.1719 126.4199 126.5751 126.6838 127.1927 127.5107 127.7540 127.9466 128.1605 128.2510 128.3297 128.4904 128.8075 128.8986 128.9396 129.0274 129.1326 129.2108 129.4137 129.6908 129.7876 129.8580 129.9586 130.0474 130.3235 130.4190 130.4650 130.6704 130.8533 130.8969 131.0306 131.2849 131.4589 131.6337 131.8894 131.9797 132.1908 132.4692 132.6029 132.6782 132.8325 132.8658 133.0057 133.3837 133.5519 133.6327 133.7311 133.9328 134.0040 134.1587 134.4398 134.6580 134.7014 134.7658 135.0281 135.3203 135.4758 135.7285 136.1531 136.4717 136.7459 136.9664 137.2456 137.5909 137.6364 137.7115 137.9966 138.5529 138.6974 138.8307 138.9039 139.2600 139.3475 139.9616 140.0216 140.1658 140.5293 140.6112 140.7106 141.1305 141.4996 141.5314 141.8752 142.2150 142.4364 142.4510 142.5305 142.6547 142.8379 143.0874 143.1507 143.3529 143.5821 144.1926 144.3986 144.5615 144.6349 144.7649 144.9771 145.1799 145.2175 145.2989 145.4244 145.5206 145.6282 145.7414 145.9734 146.1728 146.3997 146.6286 146.8552 147.0192 147.2364 147.3430 147.4772 147.8036 148.1254 148.1958 148.2484 148.4577 148.5849 148.6905 148.6947 148.7678 148.9289 148.9581 149.1676 149.4575 149.4805 149.6852 149.9214 150.2257 150.4714 150.5953 150.6209 150.7698 151.0207 151.3547 151.4626 151.5896 151.7435 152.2087 152.2480 152.4828 152.5143 152.7579 153.4907 153.5875 154.2248 154.5715 154.7394 154.9142 155.0123 155.3819 155.4418 155.7656 156.0914 156.4088 156.4390 156.5029 156.9721 157.2420 157.5165 157.7120 157.8044 158.0282 158.1418 158.3001 158.7697 158.8849 159.1674 159.2947 159.6954 159.8986 160.0011 160.8649 161.3244 161.9104 162.0934 162.2145 162.5634 163.6036 164.1723 164.3238 165.2332 165.7831 166.0247 166.8447 167.9291 168.5760 168.8340 169.1219 169.8271 170.6247 170.9882 171.4431 172.1014 172.6355 173.1062 173.4584 175.4164 177.8050 178.0157 179.0987 180.0558 180.3271 181.4257 182.2372 183.7586 185.6127 186.1275 187.0439 187.5509 187.9762 188.3484 188.9432 189.4630 192.0937 192.4427 193.5851 196.3444 196.9501 197.1730 198.0754 201.1836 202.4070 208.0956 209.0178 216.4751 620.7276 622.6121 626.1148 631.4315 632.4529 633.7630 633.9951 635.3923 636.8490 637.9477 638.0164 640.0768 641.4653 646.2705 646.3783 648.2014 648.5913 648.6908 651.5912 659.5289 872.8872 873.5120 883.3614 885.1713 894.8126 900.3549 905.0807 1199.4659 1209.8342 1215.2158</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.318955 -0.202118 -0.431589 -0.195104 -0.365420 0.082274 -0.150492 -0.157074 -0.148023 -0.097762 0.246774 -0.303157 -0.302309 -0.286607 0.491310 0.301601 0.134624 0.216476 0.184072 0.031438 -0.212185 0.045054 -0.196570 -0.076607 -0.318824 -0.149954 -0.099218 -0.116545 -0.131518 -0.136991 0.088027 0.118065 0.094070 0.096273 0.088326 0.118157 0.102759 0.096531 0.092040 0.194493 0.095584 0.099686 0.149754 0.116550 0.130154 0.127290 0.116189 0.139351 0.124346 0.125339 0.111587 0.113851 0.124975</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">8.3190 8.2021 8.4316 7.1951 7.3654 6.9177 7.1505 7.1571 7.1480 7.0978 5.7532 6.3032 6.3023 6.2866 5.5087 5.6984 5.8654 5.7835 5.8159 5.9686 6.2122 5.9549 6.1966 6.0766 6.3188 6.1500 6.0992 6.1165 6.1315 6.1370 0.9120 0.8819 0.9059 0.9037 0.9117 0.8818 0.8972 0.9035 0.9080 0.8055 0.9044 0.9003 0.8502 0.8834 0.8698 0.8727 0.8838 0.8606 0.8757 0.8747 0.8884 0.8861 0.8750</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.3190 -0.2021 -0.4316 -0.1951 -0.3654 0.0823 -0.1505 -0.1571 -0.1480 -0.0978 0.2468 -0.3032 -0.3023 -0.2866 0.4913 0.3016 0.1346 0.2165 0.1841 0.0314 -0.2122 0.0451 -0.1966 -0.0766 -0.3188 -0.1500 -0.0992 -0.1165 -0.1315 -0.1370 0.0880 0.1181 0.0941 0.0963 0.0883 0.1182 0.1028 0.0965 0.0920 0.1945 0.0956 0.0997 0.1498 0.1166 0.1302 0.1273 0.1162 0.1394 0.1243 0.1253 0.1116 0.1139 0.1250</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1114 2.0104 2.0704 3.1936 3.0294 3.3512 2.8598 2.9727 2.7785 2.8459 3.8674 3.9075 3.9047 3.9077 4.2720 4.0175 3.8331 3.7670 3.5086 3.9690 4.0057 4.2157 3.9432 3.9665 4.0263 4.0253 3.8832 3.9489 3.9942 3.8567 1.0065 1.0195 1.0086 1.0089 1.0063 1.0196 1.0080 1.0068 1.0140 1.0279 1.0096 0.9950 1.0308 1.0057 1.0011 1.0187 1.0230 0.9934 1.0016 0.9997 0.9943 1.0000 1.0099</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1114 2.0104 2.0704 3.1936 3.0294 3.3512 2.8598 2.9727 2.7785 2.8459 3.8674 3.9075 3.9047 3.9077 4.2720 4.0175 3.8331 3.7670 3.5086 3.9690 4.0057 4.2157 3.9432 3.9665 4.0263 4.0253 3.8832 3.9489 3.9942 3.8567 1.0065 1.0195 1.0086 1.0089 1.0063 1.0196 1.0080 1.0068 1.0140 1.0279 1.0096 0.9950 1.0308 1.0057 1.0011 1.0187 1.0230 0.9934 1.0016 0.9997 0.9943 1.0000 1.0099</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="56">0.8793 1.1739 0.8956 0.9821 1.8691 1.1773 1.0620 0.9289 1.4250 1.4501 1.0639 1.2706 0.8954 1.7652 1.1788 1.6597 1.4624 0.1220 0.9660 0.9672 0.9427 0.9806 0.9876 0.9880 0.9870 0.9807 0.9876 0.9920 0.9936 0.9885 1.3977 0.9245 1.4057 0.9261 1.0498 1.3172 1.3522 1.0345 0.9633 1.4698 0.9471 1.4082 0.9759 0.9769 1.4396 0.9948 1.4629 0.9673 1.4229 0.9782 1.4364 0.9772 0.9752 0.9749 0.9725 0.9768</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 10 0 14 1 6 1 19 2 14 3 14 3 15 3 39 4 15 4 16 5 8 5 21 5 29 6 17 7 9 7 21 8 9 8 21 10 11 10 12 10 13 11 30 11 31 11 32 12 33 12 34 12 35 13 36 13 37 13 38 15 20 16 19 16 22 17 18 17 21 18 24 18 25 19 40 19 41 20 23 20 42 22 23 22 43 23 44 24 26 24 45 25 27 25 46 26 28 26 47 27 28 27 48 28 49 29 50 29 51 29 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.029612835</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.995961838123</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-19.57910 20.35643 0.77733 20.26221 -18.68050 1.58171 -0.10125 -0.99493 -1.09618</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.07549</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.27548</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
