<?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="-6.223241"
                        y3="0.515662"
                        z3="-0.097742"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.653368"
                        y3="0.10991"
                        z3="-0.42139"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.61104"
                        y3="-1.628765"
                        z3="0.288715"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.099088"
                        y3="-0.002096"
                        z3="-0.244959"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.86329"
                        y3="0.085734"
                        z3="-0.552268"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.370153"
                        y3="-0.705316"
                        z3="1.771065"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.673387"
                        y3="0.893486"
                        z3="-0.835379"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.639738"
                        y3="-1.685971"
                        z3="0.354498"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.728435"
                        y3="-1.871302"
                        z3="2.290154"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.482546"
                        y3="-2.442479"
                        z3="1.438988"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.647779"
                        y3="0.318204"
                        z3="0.101564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-8.221434"
                        y3="1.714203"
                        z3="-0.1087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-8.212673"
                        y3="-0.638705"
                        z3="-0.941635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.942852"
                        y3="-0.152726"
                        z3="1.521225"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.353967"
                        y3="-0.485673"
                        z3="0.011199"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.892177"
                        y3="-0.687053"
                        z3="-0.234893"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.643659"
                        y3="-0.432167"
                        z3="-0.583462"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.802182"
                        y3="0.547359"
                        z3="-0.3528"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.987619"
                        y3="1.343088"
                        z3="-0.721625"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.433152"
                        y3="0.526325"
                        z3="-1.005565"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.747406"
                        y3="-2.038701"
                        z3="0.084836"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.937233"
                        y3="-0.60078"
                        z3="0.562472"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.385351"
                        y3="-1.761704"
                        z3="-0.287993"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.468667"
                        y3="-2.559209"
                        z3="0.051958"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.276763"
                        y3="0.842939"
                        z3="-0.549558"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.82489"
                        y3="2.621904"
                        z3="-1.260822"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.377064"
                        y3="1.60535"
                        z3="-0.912424"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.925573"
                        y3="3.377402"
                        z3="-1.61784"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.207986"
                        y3="2.872083"
                        z3="-1.445454"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.480709"
                        y3="0.18011"
                        z3="2.481015"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-9.303515"
                        y3="1.693118"
                        z3="0.01843"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.009102"
                        y3="2.08493"
                        z3="-1.112054"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.814699"
                        y3="2.424422"
                        z3="0.611967"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-9.300913"
                        y3="-0.648354"
                        z3="-0.869051"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.954877"
                        y3="-0.313173"
                        z3="-1.950552"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.860862"
                        y3="-1.65813"
                        z3="-0.803997"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.02087"
                        y3="-0.13647"
                        z3="1.686504"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.489049"
                        y3="0.513901"
                        z3="2.256041"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.592879"
                        y3="-1.165005"
                        z3="1.706502"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.007874"
                        y3="0.973709"
                        z3="-0.482944"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.524245"
                        y3="0.533953"
                        z3="-2.097103"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.16862"
                        y3="1.537914"
                        z3="-0.686431"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.594322"
                        y3="-2.649638"
                        z3="0.347045"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.615891"
                        y3="-2.165296"
                        z3="-0.324178"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.315296"
                        y3="-3.602728"
                        z3="0.293647"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.428895"
                        y3="-0.153052"
                        z3="-0.158085"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.829519"
                        y3="3.022624"
                        z3="-1.393574"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.370895"
                        y3="1.199487"
                        z3="-0.779222"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.783534"
                        y3="4.367611"
                        z3="-2.029958"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.068697"
                        y3="3.465192"
                        z3="-1.724695"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.726709"
                        y3="0.145836"
                        z3="3.53826"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.611367"
                        y3="1.195488"
                        z3="2.117247"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.446379"
                        y3="-0.122978"
                        z3="2.335974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" 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 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" 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 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" 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:-6.2232,.5157,-.0977;1.6534,.1099,-.4214;-5.611,-1.6288,.2887;-4.0991,-.0021,-.245;-1.8633,.0857,-.5523;3.3702,-.7053,1.7711;2.6734,.8935,-.8354;4.6397,-1.686,.3545;3.7284,-1.8713,2.2902;4.4825,-2.4425,1.439;-7.6478,.3182,.1016;-8.2214,1.7142,-.1087;-8.2127,-.6387,-.9416;-7.9429,-.1527,1.5212;-5.354,-.4857,.0112;-2.8922,-.6871,-.2349;-.6437,-.4322,-.5835;3.8022,.5474,-.3528;4.9876,1.3431,-.7216;.4332,.5263,-1.0056;-2.7474,-2.0387,.0848;3.9372,-.6008,.5625;-.3854,-1.7617,-.288;-1.4687,-2.5592,.052;6.2768,.8429,-.5496;4.8249,2.6219,-1.2608;7.3771,1.6054,-.9124;5.9256,3.3774,-1.6178;7.208,2.8721,-1.4455;2.4807,.1801,2.481;-9.3035,1.6931,.0184;-8.0091,2.0849,-1.1121;-7.8147,2.4244,.612;-9.3009,-.6484,-.8691;-7.9549,-.3132,-1.9506;-7.8609,-1.6581,-.804;-9.0209,-.1365,1.6865;-7.489,.5139,2.256;-7.5929,-1.165,1.7065;-4.0079,.9737,-.4829;.5242,.534,-2.0971;.1686,1.5379,-.6864;-3.5943,-2.6496,.347;.6159,-2.1653,-.3242;-1.3153,-3.6027,.2936;6.4289,-.1531,-.1581;3.8295,3.0226,-1.3936;8.3709,1.1995,-.7792;5.7835,4.3676,-2.03;8.0687,3.4652,-1.7247;2.7267,.1458,3.5383;2.6114,1.1955,2.1172;1.4464,-.123,2.336;</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">2707.5203618912 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">7.971e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.545 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">0.281 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.832 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="-6.2232412"
                                 y3="0.51566215"
                                 z3="-0.09774249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.65336759"
                                 y3="0.1099095"
                                 z3="-0.42138991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.61103955"
                                 y3="-1.62876462"
                                 z3="0.28871542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.09908831"
                                 y3="-0.00209643"
                                 z3="-0.24495926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.86329034"
                                 y3="0.08573447"
                                 z3="-0.55226829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.37015313"
                                 y3="-0.70531557"
                                 z3="1.77106489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.67338685"
                                 y3="0.89348581"
                                 z3="-0.83537902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.6397376"
                                 y3="-1.68597096"
                                 z3="0.35449831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.72843487"
                                 y3="-1.87130224"
                                 z3="2.29015362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.48254553"
                                 y3="-2.44247865"
                                 z3="1.43898794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.64777884"
                                 y3="0.31820388"
                                 z3="0.10156418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-8.22143437"
                                 y3="1.71420268"
                                 z3="-0.10870005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-8.21267313"
                                 y3="-0.63870494"
                                 z3="-0.94163506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.94285199"
                                 y3="-0.15272621"
                                 z3="1.52122548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.35396654"
                                 y3="-0.48567343"
                                 z3="0.01119874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.89217725"
                                 y3="-0.68705349"
                                 z3="-0.23489332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.64365927"
                                 y3="-0.43216726"
                                 z3="-0.58346249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.80218195"
                                 y3="0.5473586"
                                 z3="-0.35279963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.98761876"
                                 y3="1.34308791"
                                 z3="-0.72162499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.43315217"
                                 y3="0.52632526"
                                 z3="-1.00556493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.74740634"
                                 y3="-2.03870103"
                                 z3="0.08483623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.93723318"
                                 y3="-0.60077996"
                                 z3="0.56247249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.385351"
                                 y3="-1.76170399"
                                 z3="-0.28799288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.4686669"
                                 y3="-2.55920894"
                                 z3="0.05195843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.27676342"
                                 y3="0.84293875"
                                 z3="-0.54955786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.82488971"
                                 y3="2.62190431"
                                 z3="-1.26082243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.37706369"
                                 y3="1.60535005"
                                 z3="-0.91242369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.9255734"
                                 y3="3.37740208"
                                 z3="-1.61784013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.2079864"
                                 y3="2.87208308"
                                 z3="-1.44545405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.48070904"
                                 y3="0.18010982"
                                 z3="2.48101544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-9.30351492"
                                 y3="1.69311839"
                                 z3="0.01842988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.00910228"
                                 y3="2.08492988"
                                 z3="-1.11205418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.81469884"
                                 y3="2.42442179"
                                 z3="0.61196716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-9.30091257"
                                 y3="-0.64835359"
                                 z3="-0.86905073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.95487676"
                                 y3="-0.31317263"
                                 z3="-1.95055158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.8608619"
                                 y3="-1.65812963"
                                 z3="-0.80399674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.02087045"
                                 y3="-0.13647016"
                                 z3="1.68650367">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.48904933"
                                 y3="0.51390115"
                                 z3="2.2560413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.59287907"
                                 y3="-1.16500525"
                                 z3="1.70650212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.00787402"
                                 y3="0.97370923"
                                 z3="-0.48294371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.52424469"
                                 y3="0.53395335"
                                 z3="-2.09710278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.16862024"
                                 y3="1.53791389"
                                 z3="-0.68643076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.59432214"
                                 y3="-2.64963752"
                                 z3="0.34704545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.61589072"
                                 y3="-2.16529646"
                                 z3="-0.32417821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.31529634"
                                 y3="-3.60272762"
                                 z3="0.29364671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.4288952"
                                 y3="-0.1530522"
                                 z3="-0.15808534">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.82951935"
                                 y3="3.02262437"
                                 z3="-1.39357397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.3708951"
                                 y3="1.19948744"
                                 z3="-0.77922199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.78353379"
                                 y3="4.36761122"
                                 z3="-2.0299585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.06869729"
                                 y3="3.4651925"
                                 z3="-1.72469465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.72670879"
                                 y3="0.14583599"
                                 z3="3.5382603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.61136665"
                                 y3="1.19548757"
                                 z3="2.117247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.44637909"
                                 y3="-0.12297791"
                                 z3="2.33597385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" 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 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a9" 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 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" 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 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" 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:-6.2232,.5157,-.0977;1.6534,.1099,-.4214;-5.611,-1.6288,.2887;-4.0991,-.0021,-.245;-1.8633,.0857,-.5523;3.3702,-.7053,1.7711;2.6734,.8935,-.8354;4.6397,-1.686,.3545;3.7284,-1.8713,2.2902;4.4825,-2.4425,1.439;-7.6478,.3182,.1016;-8.2214,1.7142,-.1087;-8.2127,-.6387,-.9416;-7.9429,-.1527,1.5212;-5.354,-.4857,.0112;-2.8922,-.6871,-.2349;-.6437,-.4322,-.5835;3.8022,.5474,-.3528;4.9876,1.3431,-.7216;.4332,.5263,-1.0056;-2.7474,-2.0387,.0848;3.9372,-.6008,.5625;-.3854,-1.7617,-.288;-1.4687,-2.5592,.052;6.2768,.8429,-.5496;4.8249,2.6219,-1.2608;7.3771,1.6054,-.9124;5.9256,3.3774,-1.6178;7.208,2.8721,-1.4455;2.4807,.1801,2.481;-9.3035,1.6931,.0184;-8.0091,2.0849,-1.1121;-7.8147,2.4244,.612;-9.3009,-.6484,-.8691;-7.9549,-.3132,-1.9506;-7.8609,-1.6581,-.804;-9.0209,-.1365,1.6865;-7.489,.5139,2.256;-7.5929,-1.165,1.7065;-4.0079,.9737,-.4829;.5242,.534,-2.0971;.1686,1.5379,-.6864;-3.5943,-2.6496,.347;.6159,-2.1653,-.3242;-1.3153,-3.6027,.2936;6.4289,-.1531,-.1581;3.8295,3.0226,-1.3936;8.3709,1.1995,-.7792;5.7835,4.3676,-2.03;8.0687,3.4652,-1.7247;2.7267,.1458,3.5383;2.6114,1.1955,2.1172;1.4464,-.123,2.336;</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>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.223241"
                        y3="0.515662"
                        z3="-0.097742"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.653368"
                        y3="0.10991"
                        z3="-0.42139"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.61104"
                        y3="-1.628765"
                        z3="0.288715"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.099088"
                        y3="-0.002096"
                        z3="-0.244959"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.86329"
                        y3="0.085734"
                        z3="-0.552268"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.370153"
                        y3="-0.705316"
                        z3="1.771065"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.673387"
                        y3="0.893486"
                        z3="-0.835379"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.639738"
                        y3="-1.685971"
                        z3="0.354498"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.728435"
                        y3="-1.871302"
                        z3="2.290154"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.482546"
                        y3="-2.442479"
                        z3="1.438988"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.647779"
                        y3="0.318204"
                        z3="0.101564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-8.221434"
                        y3="1.714203"
                        z3="-0.1087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-8.212673"
                        y3="-0.638705"
                        z3="-0.941635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.942852"
                        y3="-0.152726"
                        z3="1.521225"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.353967"
                        y3="-0.485673"
                        z3="0.011199"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.892177"
                        y3="-0.687053"
                        z3="-0.234893"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.643659"
                        y3="-0.432167"
                        z3="-0.583462"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.802182"
                        y3="0.547359"
                        z3="-0.3528"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.987619"
                        y3="1.343088"
                        z3="-0.721625"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.433152"
                        y3="0.526325"
                        z3="-1.005565"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.747406"
                        y3="-2.038701"
                        z3="0.084836"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.937233"
                        y3="-0.60078"
                        z3="0.562472"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.385351"
                        y3="-1.761704"
                        z3="-0.287993"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.468667"
                        y3="-2.559209"
                        z3="0.051958"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.276763"
                        y3="0.842939"
                        z3="-0.549558"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.82489"
                        y3="2.621904"
                        z3="-1.260822"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.377064"
                        y3="1.60535"
                        z3="-0.912424"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.925573"
                        y3="3.377402"
                        z3="-1.61784"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.207986"
                        y3="2.872083"
                        z3="-1.445454"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.480709"
                        y3="0.18011"
                        z3="2.481015"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-9.303515"
                        y3="1.693118"
                        z3="0.01843"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.009102"
                        y3="2.08493"
                        z3="-1.112054"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.814699"
                        y3="2.424422"
                        z3="0.611967"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-9.300913"
                        y3="-0.648354"
                        z3="-0.869051"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.954877"
                        y3="-0.313173"
                        z3="-1.950552"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.860862"
                        y3="-1.65813"
                        z3="-0.803997"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.02087"
                        y3="-0.13647"
                        z3="1.686504"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.489049"
                        y3="0.513901"
                        z3="2.256041"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.592879"
                        y3="-1.165005"
                        z3="1.706502"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.007874"
                        y3="0.973709"
                        z3="-0.482944"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.524245"
                        y3="0.533953"
                        z3="-2.097103"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.16862"
                        y3="1.537914"
                        z3="-0.686431"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.594322"
                        y3="-2.649638"
                        z3="0.347045"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.615891"
                        y3="-2.165296"
                        z3="-0.324178"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.315296"
                        y3="-3.602728"
                        z3="0.293647"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.428895"
                        y3="-0.153052"
                        z3="-0.158085"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.829519"
                        y3="3.022624"
                        z3="-1.393574"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.370895"
                        y3="1.199487"
                        z3="-0.779222"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.783534"
                        y3="4.367611"
                        z3="-2.029958"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.068697"
                        y3="3.465192"
                        z3="-1.724695"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.726709"
                        y3="0.145836"
                        z3="3.53826"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.611367"
                        y3="1.195488"
                        z3="2.117247"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.446379"
                        y3="-0.122978"
                        z3="2.335974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" 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 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" 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 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" 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:-6.2232,.5157,-.0977;1.6534,.1099,-.4214;-5.611,-1.6288,.2887;-4.0991,-.0021,-.245;-1.8633,.0857,-.5523;3.3702,-.7053,1.7711;2.6734,.8935,-.8354;4.6397,-1.686,.3545;3.7284,-1.8713,2.2902;4.4825,-2.4425,1.439;-7.6478,.3182,.1016;-8.2214,1.7142,-.1087;-8.2127,-.6387,-.9416;-7.9429,-.1527,1.5212;-5.354,-.4857,.0112;-2.8922,-.6871,-.2349;-.6437,-.4322,-.5835;3.8022,.5474,-.3528;4.9876,1.3431,-.7216;.4332,.5263,-1.0056;-2.7474,-2.0387,.0848;3.9372,-.6008,.5625;-.3854,-1.7617,-.288;-1.4687,-2.5592,.052;6.2768,.8429,-.5496;4.8249,2.6219,-1.2608;7.3771,1.6054,-.9124;5.9256,3.3774,-1.6178;7.208,2.8721,-1.4455;2.4807,.1801,2.481;-9.3035,1.6931,.0184;-8.0091,2.0849,-1.1121;-7.8147,2.4244,.612;-9.3009,-.6484,-.8691;-7.9549,-.3132,-1.9506;-7.8609,-1.6581,-.804;-9.0209,-.1365,1.6865;-7.489,.5139,2.256;-7.5929,-1.165,1.7065;-4.0079,.9737,-.4829;.5242,.534,-2.0971;.1686,1.5379,-.6864;-3.5943,-2.6496,.347;.6159,-2.1653,-.3242;-1.3153,-3.6027,.2936;6.4289,-.1531,-.1581;3.8295,3.0226,-1.3936;8.3709,1.1995,-.7792;5.7835,4.3676,-2.03;8.0687,3.4652,-1.7247;2.7267,.1458,3.5383;2.6114,1.1955,2.1172;1.4464,-.123,2.336;</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">-1384.97189097</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2707.52036189</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4092.49225287</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7263.75263409</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3171.26038122</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.25131282</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.27942185</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00412713</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">107.999862756901</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">107.999862756901</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">215.999725513802</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.287873586792</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1252">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1252">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1252"
                            units="nonsi:electronvolt">-525.3138 -524.6219 -522.8055 -395.5218 -394.5570 -394.3149 -393.9331 -393.6591 -393.1525 -392.5826 -284.0641 -282.1646 -282.1275 -281.9032 -281.7377 -281.4838 -281.3567 -281.2168 -280.4947 -280.3792 -280.0169 -280.0074 -279.9835 -279.9690 -279.9366 -279.9133 -279.9117 -279.6115 -279.4732 -279.4680 -34.8025 -34.1893 -33.8108 -31.2406 -30.2314 -29.5291 -28.6778 -28.3701 -27.3546 -26.8245 -25.6892 -25.3541 -24.7139 -24.0259 -23.9295 -23.7797 -22.4563 -22.2668 -22.2326 -21.7534 -21.5705 -21.0404 -20.3307 -20.1458 -19.7158 -19.6051 -18.8481 -18.5046 -18.1096 -17.8533 -17.5315 -17.1194 -17.0662 -16.8226 -16.6879 -16.4172 -16.3365 -16.0363 -15.9058 -15.6084 -15.3608 -15.2247 -15.1742 -15.0684 -14.9251 -14.8032 -14.5099 -14.4269 -14.3573 -14.3218 -14.2010 -13.8882 -13.5922 -13.5113 -13.4011 -13.2660 -13.0450 -13.0274 -12.8164 -12.6503 -12.4487 -12.3612 -12.1500 -11.9738 -11.5835 -11.2460 -11.1304 -11.0147 -10.9679 -10.7710 -10.5427 -10.4041 -10.3912 -10.3004 -10.2372 -9.5624 -8.9176 -8.8008 0.1274 1.0405 1.3646 1.4858 1.7999 2.5065 2.8251 2.9472 3.1613 3.6018 3.6285 3.7493 3.8270 4.0198 4.0983 4.1883 4.4234 4.4473 4.4702 4.5669 4.7768 4.8700 4.9037 4.9966 5.1035 5.1818 5.2304 5.3653 5.5722 5.6174 5.6749 5.7926 6.0188 6.0548 6.1308 6.2047 6.2421 6.3702 6.3978 6.5285 6.5874 6.6743 6.8365 6.9632 6.9934 7.1168 7.3669 7.4796 7.5415 7.5934 7.7395 7.8040 7.9196 8.1453 8.2084 8.2444 8.2892 8.4058 8.5907 8.7063 8.7899 8.9085 9.0013 9.0873 9.1038 9.1868 9.2826 9.4772 9.5100 9.6547 9.7296 9.7794 9.8904 10.0387 10.0752 10.1714 10.3392 10.4044 10.4551 10.6885 10.7905 10.9493 11.0650 11.1344 11.1920 11.2674 11.3079 11.4291 11.5695 11.6246 11.7183 11.7588 11.8543 11.9064 11.9582 12.0173 12.1301 12.2073 12.3570 12.4903 12.5774 12.6274 12.7237 12.8974 12.9044 13.0241 13.1998 13.2418 13.3300 13.4771 13.5348 13.6017 13.6228 13.6757 13.7401 13.8364 13.8467 14.0047 14.1127 14.1794 14.2423 14.3211 14.3573 14.4575 14.5831 14.5964 14.6989 14.7205 14.7849 14.8519 14.9229 14.9821 15.1081 15.1610 15.2879 15.3288 15.3441 15.4984 15.6821 15.7460 15.7950 15.8451 15.9267 16.0199 16.0602 16.1962 16.2020 16.4759 16.6667 16.7227 16.7460 16.8465 16.9914 17.3396 17.4053 17.5497 17.5738 17.6327 17.8235 17.8517 18.0067 18.2777 18.3033 18.4269 18.6083 18.7026 18.7965 19.0472 19.2083 19.3819 19.4762 19.5277 19.6744 19.9616 19.9881 20.0198 20.1828 20.2814 20.4210 20.5246 20.5464 20.6720 20.8178 20.9477 21.1718 21.1967 21.2003 21.2748 21.3674 21.4406 21.5333 21.7341 21.9450 22.0733 22.1558 22.2110 22.3991 22.5604 22.7301 22.8743 22.9862 22.9945 23.0774 23.1869 23.3015 23.3418 23.4286 23.5522 23.6810 23.7070 24.0013 24.0555 24.1278 24.3752 24.5020 24.6470 24.7044 24.8863 25.0601 25.2065 25.2283 25.3663 25.5237 25.6984 25.9705 26.0153 26.1649 26.3227 26.6047 26.8282 26.9246 27.0727 27.1548 27.2655 27.3568 27.5118 27.5711 27.6534 27.8491 27.9371 28.0810 28.1845 28.1907 28.2903 28.5716 28.6061 28.6761 28.8317 28.9950 29.0639 29.1116 29.4275 29.5708 29.6410 29.7527 29.8405 29.9604 30.0763 30.2669 30.4080 30.5004 30.5433 30.8023 30.8444 30.9394 31.0598 31.2730 31.3411 31.4241 31.5688 31.6473 31.9453 32.0775 32.1407 32.2934 32.3752 32.6443 32.7777 32.8122 32.9137 33.0474 33.1754 33.2341 33.4629 33.5414 33.6804 33.8965 34.0223 34.0796 34.2048 34.3213 34.4203 34.6947 34.7785 34.9230 35.0794 35.2074 35.3932 35.5437 35.7899 35.8065 35.8802 36.0898 36.2907 36.5216 36.7302 36.8569 36.9237 37.0223 37.2226 37.3240 37.3413 37.5254 37.7204 37.8007 37.9277 38.0060 38.1131 38.2933 38.4007 38.5220 38.5649 38.6573 38.9847 39.0204 39.0649 39.1613 39.3218 39.5266 39.6912 39.7756 39.9386 39.9802 40.0740 40.1324 40.2309 40.5667 40.6188 40.7594 40.9102 40.9808 41.0572 41.2465 41.5220 41.5731 41.8311 41.8633 41.9475 41.9694 42.0802 42.2916 42.3790 42.4379 42.5826 42.6808 42.7175 42.8230 42.9513 42.9746 43.1069 43.2887 43.4446 43.5294 43.6359 43.7842 43.8181 44.0653 44.0995 44.1931 44.3129 44.4584 44.5010 44.6661 44.8468 45.0398 45.1242 45.1580 45.2019 45.4068 45.5289 45.8124 45.8326 45.9909 46.0919 46.2039 46.3559 46.4327 46.5336 46.7224 46.7661 46.8684 46.9490 47.1936 47.3827 47.5277 47.5901 47.7211 47.7826 47.9799 48.2421 48.4262 48.6378 48.7346 48.8916 49.0712 49.2026 49.3067 49.4495 49.6131 49.8590 50.0532 50.2937 50.3217 50.5862 50.7051 50.8650 50.9367 51.2692 51.4747 51.6377 51.7994 51.9291 52.0237 52.1187 52.8385 52.9830 53.6349 53.8276 54.0722 54.2098 54.5054 54.5818 54.7226 55.1010 55.3904 55.6398 55.9384 56.1094 56.5635 56.6750 56.7525 56.8485 57.0849 57.2487 57.4114 57.5438 57.6645 57.7376 57.9082 58.0186 58.1186 58.2450 58.6476 58.6892 58.9745 59.3051 59.3787 59.4710 59.6847 59.7287 59.9019 60.1871 60.4244 60.6404 61.0294 61.0901 61.3727 61.4337 61.7386 61.7665 62.1767 62.6027 62.6886 63.0456 63.2790 63.4954 63.6796 64.0462 64.1008 64.1839 64.5294 64.6649 64.8961 65.1668 65.2575 65.5398 65.7304 65.8481 66.0228 66.4315 66.5326 66.7845 66.8705 67.2161 67.6318 67.7430 67.8203 67.9967 68.2599 68.3535 68.5202 68.6140 68.8607 69.1411 69.3754 69.4181 69.7485 70.0048 70.4829 70.6226 70.9071 70.9447 71.0097 71.3249 71.4458 71.6125 72.1481 72.2249 72.4648 72.6868 72.7506 72.9977 73.0694 73.3883 73.7750 74.0388 74.2680 74.3268 74.4957 74.6637 74.8967 74.9899 75.3422 75.4114 75.8306 75.9324 76.0792 76.1234 76.2075 76.5138 76.6729 77.0270 77.0532 77.1826 77.3769 77.3960 77.4375 77.7240 77.7399 77.8749 78.1179 78.3853 78.4466 78.5333 78.7685 78.9388 78.9436 79.0340 79.2217 79.2840 79.3164 79.4909 79.6951 79.7534 79.9474 80.1119 80.2485 80.5695 80.6990 80.7614 80.8131 81.0386 81.0653 81.0829 81.2416 81.3713 81.5095 81.8278 81.8793 82.0199 82.1188 82.3741 82.5185 82.5477 82.7833 82.9712 83.1383 83.2398 83.3815 83.5335 83.6024 83.7537 83.9327 83.9522 84.2238 84.3614 84.4549 84.5427 84.6524 84.7087 84.8832 84.9800 85.0359 85.1192 85.2523 85.2643 85.3473 85.6256 85.8058 85.8946 85.9370 85.9932 86.1795 86.2013 86.3777 86.4437 86.6097 86.7099 86.7915 87.0564 87.2627 87.2903 87.4948 87.5627 87.7059 87.9319 88.0597 88.1706 88.2353 88.4189 88.5432 88.5507 88.6858 88.7183 88.7991 88.8838 88.9622 89.2527 89.3595 89.4268 89.5517 89.6859 89.8074 89.9568 90.0806 90.3551 90.6088 90.6797 90.7019 91.0394 91.2031 91.2272 91.3549 91.5652 91.6051 91.7432 91.7936 91.9147 92.0795 92.1354 92.2286 92.3120 92.4242 92.5561 92.6973 92.8935 92.9341 92.9869 93.0709 93.3175 93.4297 93.5535 93.6864 93.8726 93.9496 93.9813 94.0900 94.2001 94.3560 94.4529 94.6640 94.8401 94.9323 95.0045 95.1095 95.1903 95.4046 95.5978 95.6477 95.7324 95.9442 96.0981 96.2950 96.4697 96.4950 96.6657 96.8254 96.8806 96.9851 97.1913 97.2415 97.2957 97.4237 97.7239 97.8790 97.8822 98.0034 98.0308 98.2824 98.3938 98.4399 98.5924 98.6639 98.8117 98.9908 99.1589 99.1731 99.5607 99.6332 99.7097 99.7986 99.9488 100.2178 100.4609 100.6154 100.6688 100.7028 101.0841 101.2683 101.3540 101.3871 101.5100 101.7895 102.1305 102.2698 102.3956 102.4714 102.5834 102.6527 102.7872 102.9166 103.1996 103.4015 103.5932 103.7476 103.8038 103.8712 104.0090 104.1746 104.5918 104.7208 104.7469 104.7833 105.0128 105.1672 105.2205 105.3602 105.4157 105.5613 105.7021 105.7227 105.9249 106.0867 106.1492 106.2949 106.4199 106.4663 106.6559 106.7095 106.9940 107.2463 107.3977 107.4302 107.5559 107.6399 107.9164 107.9988 108.1782 108.3690 108.4629 108.5183 108.8134 108.9054 109.0407 109.1204 109.1599 109.4236 109.6692 109.7092 110.0086 110.2055 110.3757 110.4758 110.5755 110.6835 110.7528 110.9238 111.0303 111.2309 111.2873 111.3762 111.5947 111.7543 111.8346 112.1283 112.2553 112.4957 112.6690 112.9474 112.9824 113.0995 113.1611 113.4126 113.6545 113.8155 114.0639 114.1497 114.2742 114.3857 114.4504 114.7039 114.7683 114.7986 114.9210 115.0418 115.1495 115.3630 115.5885 115.6171 115.7162 115.7962 115.8746 116.1077 116.2129 116.3064 116.3559 116.7183 116.7677 116.9387 117.0270 117.1487 117.3325 117.4043 117.5055 117.6986 117.7257 117.8268 117.9769 118.2151 118.2701 118.4312 118.6282 118.9141 118.9701 119.1929 119.3920 119.5778 119.7174 119.9827 120.2468 120.6019 120.7853 120.8294 121.0757 121.3951 121.5816 121.7409 121.8685 121.9443 122.0940 122.1923 122.5063 122.5499 122.8274 122.9294 123.0245 123.2745 123.6771 124.1705 124.5835 124.7754 124.8510 125.2623 125.3822 125.8105 126.0637 126.2166 126.3694 126.4482 126.7893 126.9504 127.2003 127.5157 127.7639 127.9875 128.2014 128.2253 128.3724 128.6328 128.7896 128.8060 129.0443 129.1250 129.3243 129.3618 129.4347 129.5380 129.9016 129.9827 130.1618 130.3396 130.4160 130.5272 130.6172 130.7025 130.7669 131.4412 131.4893 131.5833 131.6956 131.9878 132.0515 132.3015 132.4173 132.4927 132.5629 132.7785 132.9707 133.2545 133.4140 133.4944 133.5706 133.7958 133.9615 134.0272 134.1846 134.3320 134.5414 134.7404 135.0207 135.2874 135.6536 135.7578 135.8831 136.1221 136.2627 136.8163 136.9052 137.0496 137.1563 137.4906 137.6508 138.1242 138.2282 138.5695 138.6195 138.8592 139.0386 139.5318 140.0250 140.0931 140.2317 140.3901 140.4996 140.8536 141.0225 141.1125 141.5425 141.8889 142.0495 142.2284 142.4208 142.4350 142.7150 142.9431 143.1151 143.5123 143.8704 144.0962 144.3182 144.3992 144.6521 144.6753 144.9131 145.2465 145.4300 145.4527 145.5365 145.6551 145.7711 145.8746 145.9010 146.1470 146.2125 146.4776 146.6731 146.8457 146.8896 146.9698 147.3281 147.6255 148.0131 148.1459 148.2685 148.3715 148.5234 148.5799 148.6234 148.6690 148.8296 148.9333 148.9782 149.1350 149.3705 149.4165 149.5767 149.6905 149.9554 150.4295 150.5578 150.6636 150.7966 151.0830 151.2426 151.5127 151.7470 151.8815 152.2853 152.3593 152.6847 152.8796 153.1749 153.3827 153.8291 154.1709 154.6082 154.7860 154.9170 154.9907 155.4417 155.5570 155.8426 155.9401 156.2605 156.6038 156.7084 157.2357 157.3661 157.4339 157.6756 157.7848 157.9923 158.1546 158.3145 158.4076 158.7151 158.7391 159.2532 159.7659 160.3212 160.8205 161.0361 161.2491 161.8042 162.0611 162.1641 163.6326 163.8639 164.1084 164.1929 164.4744 165.0342 166.1550 167.4503 168.1229 168.5527 169.0411 169.5295 169.9038 170.8431 171.1671 171.6624 172.2610 172.7703 173.2849 174.6916 177.2766 177.9712 178.6289 179.7097 179.9452 181.2277 181.7865 183.7575 185.5849 185.9949 186.3676 186.6790 188.1081 188.2665 188.2940 188.9781 191.5073 192.3191 193.4745 196.1534 196.7336 197.0976 198.1291 200.9059 203.9362 207.7177 208.8090 216.9402 622.0263 622.4387 625.5096 632.1418 632.5520 633.2079 633.9695 635.1741 637.1943 637.3586 637.8956 639.8610 640.5068 646.1766 646.2601 647.6035 647.9157 648.2021 651.5482 659.2677 872.4622 873.4238 882.9036 883.6710 892.3065 899.7017 904.5779 1198.8223 1209.4161 1214.9107</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">-0.326384 -0.200967 -0.429727 -0.168948 -0.370940 0.087965 -0.118770 -0.197821 -0.141596 -0.082184 0.244591 -0.252295 -0.303790 -0.304596 0.494801 0.284526 0.122127 0.177176 -0.018781 0.025723 -0.195073 0.105358 -0.175717 -0.085532 -0.171877 -0.166514 -0.121041 -0.119701 -0.115050 -0.152564 0.079871 0.096168 0.095514 0.088068 0.093926 0.118626 0.087667 0.093488 0.119472 0.150464 0.102921 0.096821 0.154049 0.136429 0.133117 0.154373 0.123708 0.129698 0.126539 0.128481 0.132070 0.116874 0.119254</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">8.3264 8.2010 8.4297 7.1689 7.3709 6.9120 7.1188 7.1978 7.1416 7.0822 5.7554 6.2523 6.3038 6.3046 5.5052 5.7155 5.8779 5.8228 6.0188 5.9743 6.1951 5.8946 6.1757 6.0855 6.1719 6.1665 6.1210 6.1197 6.1151 6.1526 0.9201 0.9038 0.9045 0.9119 0.9061 0.8814 0.9123 0.9065 0.8805 0.8495 0.8971 0.9032 0.8460 0.8636 0.8669 0.8456 0.8763 0.8703 0.8735 0.8715 0.8679 0.8831 0.8807</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">-0.3264 -0.2010 -0.4297 -0.1689 -0.3709 0.0880 -0.1188 -0.1978 -0.1416 -0.0822 0.2446 -0.2523 -0.3038 -0.3046 0.4948 0.2845 0.1221 0.1772 -0.0188 0.0257 -0.1951 0.1054 -0.1757 -0.0855 -0.1719 -0.1665 -0.1210 -0.1197 -0.1151 -0.1526 0.0799 0.0962 0.0955 0.0881 0.0939 0.1186 0.0877 0.0935 0.1195 0.1505 0.1029 0.0968 0.1540 0.1364 0.1331 0.1544 0.1237 0.1297 0.1265 0.1285 0.1321 0.1169 0.1193</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1089 2.0054 2.0684 3.1723 3.0571 3.3263 2.9154 2.8784 2.7815 2.8518 3.8729 3.9106 3.9087 3.9073 4.2722 4.0651 3.9064 3.8218 3.8141 3.9333 3.9408 4.0679 3.9228 3.9634 3.9722 4.0167 3.9688 3.9591 3.9637 3.8700 1.0102 1.0109 1.0111 1.0060 1.0091 1.0191 1.0062 1.0089 1.0195 1.0529 1.0020 1.0173 1.0292 1.0138 1.0022 1.0317 1.0320 1.0028 1.0023 0.9992 1.0056 0.9936 0.9909</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1089 2.0054 2.0684 3.1723 3.0571 3.3263 2.9154 2.8784 2.7815 2.8518 3.8729 3.9106 3.9087 3.9073 4.2722 4.0651 3.9064 3.8218 3.8141 3.9333 3.9408 4.0679 3.9228 3.9634 3.9722 4.0167 3.9688 3.9591 3.9637 3.8700 1.0102 1.0109 1.0111 1.0060 1.0091 1.0191 1.0062 1.0089 1.0195 1.0529 1.0020 1.0173 1.0292 1.0138 1.0022 1.0317 1.0320 1.0028 1.0023 0.9992 1.0056 0.9936 0.9909</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">0.8676 1.1831 0.9231 0.9497 1.8674 1.1760 1.0588 0.9523 1.4620 1.4469 1.0633 1.2750 0.8928 1.8157 1.1674 1.5648 1.4737 0.1188 0.9525 0.9671 0.9661 0.9879 0.9892 0.9895 0.9804 0.9878 0.9877 0.9807 0.9876 0.9880 1.3916 0.9664 1.4173 0.9890 0.9592 1.4118 1.3788 0.9611 0.9979 1.4552 0.9443 1.3981 0.9702 0.9803 1.4648 0.9251 1.4925 0.9509 1.4394 0.9745 1.4101 0.9770 0.9743 0.9766 0.9717 0.9725</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">-0.024478460</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.996369434826</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-39.92264 38.45199 -1.47065 10.18766 -8.07976 2.10790 0.83804 -0.77921 0.05883</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.57090</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.53471</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
