<?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="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C 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 H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="54">1 1 1 1 2 3 3 3 3 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 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.033004"
                        y3="3.479597"
                        z3="0.090092"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.189633"
                        y3="-1.48202"
                        z3="-0.423057"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.605338"
                        y3="-0.585572"
                        z3="1.057394"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.545371"
                        y3="0.761349"
                        z3="0.430909"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.778634"
                        y3="-4.140548"
                        z3="-0.358841"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.351487"
                        y3="1.366943"
                        z3="-1.139282"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.280101"
                        y3="0.241424"
                        z3="-1.431387"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.796914"
                        y3="-0.047124"
                        z3="-1.271333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.333472"
                        y3="2.098058"
                        z3="0.167228"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.107354"
                        y3="2.637042"
                        z3="0.760615"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.288634"
                        y3="-0.231444"
                        z3="-0.412781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.790535"
                        y3="0.13084"
                        z3="-2.850174"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.235926"
                        y3="-0.703825"
                        z3="-0.080389"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.037635"
                        y3="2.816709"
                        z3="2.254176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.770372"
                        y3="2.459483"
                        z3="0.090039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.469443"
                        y3="-2.078495"
                        z3="0.649145"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.501509"
                        y3="-1.101554"
                        z3="1.268178"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.224285"
                        y3="-3.230142"
                        z3="0.068398"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.597012"
                        y3="-0.665629"
                        z3="0.530302"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.263418"
                        y3="-0.605226"
                        z3="2.540503"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.468313"
                        y3="0.26124"
                        z3="1.085099"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.134057"
                        y3="0.332653"
                        z3="3.078112"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.234056"
                        y3="0.764537"
                        z3="2.361277"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.158193"
                        y3="0.048706"
                        z3="-0.564145"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.433525"
                        y3="0.714042"
                        z3="-1.748326"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.553546"
                        y3="-1.270435"
                        z3="-0.38268"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.11411"
                        y3="0.052966"
                        z3="-2.759887"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.222173"
                        y3="-1.922839"
                        z3="-1.406755"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.505469"
                        y3="-1.267044"
                        z3="-2.596381"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.105179"
                        y3="2.005704"
                        z3="-1.981739"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.258341"
                        y3="-0.265422"
                        z3="-2.185863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.146408"
                        y3="1.856663"
                        z3="0.8503"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.572124"
                        y3="-1.265017"
                        z3="-0.617431"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.938562"
                        y3="-0.187151"
                        z3="0.613967"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.192199"
                        y3="0.376284"
                        z3="-0.487143"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.055901"
                        y3="0.4760"
                        z3="-3.578772"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.689952"
                        y3="0.735249"
                        z3="-2.978351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.043595"
                        y3="-0.901776"
                        z3="-3.095839"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.027439"
                        y3="2.952841"
                        z3="2.689073"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.433265"
                        y3="3.68821"
                        z3="2.512809"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.579968"
                        y3="1.941597"
                        z3="2.715898"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.855465"
                        y3="2.301562"
                        z3="-0.983904"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.238081"
                        y3="1.609233"
                        z3="0.518462"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.149207"
                        y3="3.343043"
                        z3="0.248242"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.155584"
                        y3="-2.452277"
                        z3="1.415397"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.770578"
                        y3="-1.052532"
                        z3="-0.466861"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.600459"
                        y3="-0.934703"
                        z3="3.101601"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.955564"
                        y3="0.728018"
                        z3="4.069086"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.91858"
                        y3="1.491293"
                        z3="2.778194"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.122314"
                        y3="1.743473"
                        z3="-1.867754"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.344532"
                        y3="-1.785583"
                        z3="0.546361"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.33228"
                        y3="0.573928"
                        z3="-3.68271"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.526812"
                        y3="-2.951565"
                        z3="-1.268196"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.030586"
                        y3="-1.782068"
                        z3="-3.389242"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C24H25NO4">
                  <atomArray count="24 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-3.033,3.4796,.0901;-1.1896,-1.482,-.4231;-2.6053,-.5856,1.0574;3.5454,.7613,.4309;.7786,-4.1405,-.3588;-3.3515,1.3669,-1.1393;-4.2801,.2414,-1.4314;-2.7969,-.0471,-1.2713;-3.3335,2.0981,.1672;-2.1074,2.637,.7606;-5.2886,-.2314,-.4128;-4.7905,.1308,-2.8502;-2.2359,-.7038,-.0804;-2.0376,2.8167,2.2542;-.7704,2.4595,.09;-.4694,-2.0785,.6491;.5015,-1.1016,1.2682;.2243,-3.2301,.0684;1.597,-.6656,.5303;.2634,-.6052,2.5405;2.4683,.2612,1.0851;1.1341,.3327,3.0781;2.2341,.7645,2.3613;4.1582,.0487,-.5641;4.4335,.714,-1.7483;4.5535,-1.2704,-.3827;5.1141,.053,-2.7599;5.2222,-1.9228,-1.4068;5.5055,-1.267,-2.5964;-3.1052,2.0057,-1.9817;-2.2583,-.2654,-2.1859;-4.1464,1.8567,.8503;-5.5721,-1.265,-.6174;-4.9386,-.1872,.614;-6.1922,.3763,-.4871;-4.0559,.476,-3.5788;-5.69,.7352,-2.9784;-5.0436,-.9018,-3.0958;-3.0274,2.9528,2.6891;-1.4333,3.6882,2.5128;-1.58,1.9416,2.7159;-.8555,2.3016,-.9839;-.2381,1.6092,.5185;-.1492,3.343,.2482;-1.1556,-2.4523,1.4154;1.7706,-1.0525,-.4669;-.6005,-.9347,3.1016;.9556,.728,4.0691;2.9186,1.4913,2.7782;4.1223,1.7435,-1.8678;4.3445,-1.7856,.5464;5.3323,.5739,-3.6827;5.5268,-2.9516,-1.2682;6.0306,-1.7821,-3.3892;</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">1696</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1249</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2760.8206921362 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.350e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.349 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">0.337 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.696 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="-3.03300361"
                                 y3="3.47959659"
                                 z3="0.09009236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.18963308"
                                 y3="-1.48201993"
                                 z3="-0.42305731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.60533762"
                                 y3="-0.58557205"
                                 z3="1.05739372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.54537123"
                                 y3="0.76134945"
                                 z3="0.43090948">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.77863351"
                                 y3="-4.14054803"
                                 z3="-0.35884085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.35148748"
                                 y3="1.36694299"
                                 z3="-1.13928249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.28010086"
                                 y3="0.24142379"
                                 z3="-1.43138694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.79691401"
                                 y3="-0.04712439"
                                 z3="-1.2713333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.33347152"
                                 y3="2.09805764"
                                 z3="0.16722841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.10735436"
                                 y3="2.63704159"
                                 z3="0.7606148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.28863379"
                                 y3="-0.23144375"
                                 z3="-0.4127807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.79053485"
                                 y3="0.13083959"
                                 z3="-2.85017446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.23592635"
                                 y3="-0.7038249"
                                 z3="-0.08038866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.03763539"
                                 y3="2.81670936"
                                 z3="2.25417599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.77037219"
                                 y3="2.45948289"
                                 z3="0.09003909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.46944318"
                                 y3="-2.07849503"
                                 z3="0.64914527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.50150897"
                                 y3="-1.10155438"
                                 z3="1.2681784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.22428545"
                                 y3="-3.23014174"
                                 z3="0.06839806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.59701241"
                                 y3="-0.66562932"
                                 z3="0.53030205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.26341768"
                                 y3="-0.60522621"
                                 z3="2.54050291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.46831314"
                                 y3="0.26124043"
                                 z3="1.08509934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.13405676"
                                 y3="0.33265322"
                                 z3="3.07811201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.23405585"
                                 y3="0.76453736"
                                 z3="2.36127727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.15819259"
                                 y3="0.04870611"
                                 z3="-0.56414456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.43352468"
                                 y3="0.71404209"
                                 z3="-1.74832587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.55354623"
                                 y3="-1.27043522"
                                 z3="-0.38267961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.11411035"
                                 y3="0.05296586"
                                 z3="-2.75988673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.22217285"
                                 y3="-1.92283858"
                                 z3="-1.40675512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.50546882"
                                 y3="-1.26704405"
                                 z3="-2.59638091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.10517926"
                                 y3="2.00570417"
                                 z3="-1.98173915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.25834103"
                                 y3="-0.26542156"
                                 z3="-2.18586332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.14640803"
                                 y3="1.85666254"
                                 z3="0.85029971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.57212442"
                                 y3="-1.26501692"
                                 z3="-0.61743061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.93856179"
                                 y3="-0.1871514"
                                 z3="0.61396679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.19219905"
                                 y3="0.37628426"
                                 z3="-0.48714301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.0559013"
                                 y3="0.47600042"
                                 z3="-3.57877197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.68995225"
                                 y3="0.73524886"
                                 z3="-2.97835061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.04359461"
                                 y3="-0.90177608"
                                 z3="-3.09583869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.02743901"
                                 y3="2.95284075"
                                 z3="2.6890734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.43326547"
                                 y3="3.68820976"
                                 z3="2.5128091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.5799681"
                                 y3="1.94159669"
                                 z3="2.71589835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.85546525"
                                 y3="2.30156151"
                                 z3="-0.98390425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.23808104"
                                 y3="1.60923318"
                                 z3="0.51846195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.14920652"
                                 y3="3.34304254"
                                 z3="0.24824238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.15558379"
                                 y3="-2.4522768"
                                 z3="1.41539723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.77057755"
                                 y3="-1.0525324"
                                 z3="-0.46686149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.60045892"
                                 y3="-0.93470272"
                                 z3="3.10160053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.95556428"
                                 y3="0.72801812"
                                 z3="4.0690856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.91857962"
                                 y3="1.49129285"
                                 z3="2.77819375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.12231377"
                                 y3="1.74347262"
                                 z3="-1.86775366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.34453181"
                                 y3="-1.78558277"
                                 z3="0.54636125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.33227982"
                                 y3="0.57392845"
                                 z3="-3.68271015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.52681235"
                                 y3="-2.95156537"
                                 z3="-1.26819613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.03058557"
                                 y3="-1.78206844"
                                 z3="-3.38924193">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO4">
                           <atomArray count="24 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.2610999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-3.033,3.4796,.0901;-1.1896,-1.482,-.4231;-2.6053,-.5856,1.0574;3.5454,.7613,.4309;.7786,-4.1405,-.3588;-3.3515,1.3669,-1.1393;-4.2801,.2414,-1.4314;-2.7969,-.0471,-1.2713;-3.3335,2.0981,.1672;-2.1074,2.637,.7606;-5.2886,-.2314,-.4128;-4.7905,.1308,-2.8502;-2.2359,-.7038,-.0804;-2.0376,2.8167,2.2542;-.7704,2.4595,.09;-.4694,-2.0785,.6491;.5015,-1.1016,1.2682;.2243,-3.2301,.0684;1.597,-.6656,.5303;.2634,-.6052,2.5405;2.4683,.2612,1.0851;1.1341,.3327,3.0781;2.2341,.7645,2.3613;4.1582,.0487,-.5641;4.4335,.714,-1.7483;4.5535,-1.2704,-.3827;5.1141,.053,-2.7599;5.2222,-1.9228,-1.4068;5.5055,-1.267,-2.5964;-3.1052,2.0057,-1.9817;-2.2583,-.2654,-2.1859;-4.1464,1.8567,.8503;-5.5721,-1.265,-.6174;-4.9386,-.1872,.614;-6.1922,.3763,-.4871;-4.0559,.476,-3.5788;-5.69,.7352,-2.9784;-5.0436,-.9018,-3.0958;-3.0274,2.9528,2.6891;-1.4333,3.6882,2.5128;-1.58,1.9416,2.7159;-.8555,2.3016,-.9839;-.2381,1.6092,.5185;-.1492,3.343,.2482;-1.1556,-2.4523,1.4154;1.7706,-1.0525,-.4669;-.6005,-.9347,3.1016;.9556,.728,4.0691;2.9186,1.4913,2.7782;4.1223,1.7435,-1.8678;4.3445,-1.7856,.5464;5.3323,.5739,-3.6827;5.5268,-2.9516,-1.2682;6.0306,-1.7821,-3.3892;</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="-3.033004"
                        y3="3.479597"
                        z3="0.090092"/>
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                        id="a2"
                        x3="-1.189633"
                        y3="-1.48202"
                        z3="-0.423057"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.605338"
                        y3="-0.585572"
                        z3="1.057394"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.545371"
                        y3="0.761349"
                        z3="0.430909"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.778634"
                        y3="-4.140548"
                        z3="-0.358841"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.351487"
                        y3="1.366943"
                        z3="-1.139282"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.280101"
                        y3="0.241424"
                        z3="-1.431387"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.796914"
                        y3="-0.047124"
                        z3="-1.271333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.333472"
                        y3="2.098058"
                        z3="0.167228"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.107354"
                        y3="2.637042"
                        z3="0.760615"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.288634"
                        y3="-0.231444"
                        z3="-0.412781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.790535"
                        y3="0.13084"
                        z3="-2.850174"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.235926"
                        y3="-0.703825"
                        z3="-0.080389"/>
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                        id="a14"
                        x3="-2.037635"
                        y3="2.816709"
                        z3="2.254176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.770372"
                        y3="2.459483"
                        z3="0.090039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.469443"
                        y3="-2.078495"
                        z3="0.649145"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.501509"
                        y3="-1.101554"
                        z3="1.268178"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.224285"
                        y3="-3.230142"
                        z3="0.068398"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.597012"
                        y3="-0.665629"
                        z3="0.530302"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.263418"
                        y3="-0.605226"
                        z3="2.540503"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.468313"
                        y3="0.26124"
                        z3="1.085099"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.134057"
                        y3="0.332653"
                        z3="3.078112"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.234056"
                        y3="0.764537"
                        z3="2.361277"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.158193"
                        y3="0.048706"
                        z3="-0.564145"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.433525"
                        y3="0.714042"
                        z3="-1.748326"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.553546"
                        y3="-1.270435"
                        z3="-0.38268"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.11411"
                        y3="0.052966"
                        z3="-2.759887"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.222173"
                        y3="-1.922839"
                        z3="-1.406755"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.505469"
                        y3="-1.267044"
                        z3="-2.596381"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.105179"
                        y3="2.005704"
                        z3="-1.981739"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.258341"
                        y3="-0.265422"
                        z3="-2.185863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.146408"
                        y3="1.856663"
                        z3="0.8503"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.572124"
                        y3="-1.265017"
                        z3="-0.617431"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.938562"
                        y3="-0.187151"
                        z3="0.613967"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.192199"
                        y3="0.376284"
                        z3="-0.487143"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.055901"
                        y3="0.4760"
                        z3="-3.578772"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.689952"
                        y3="0.735249"
                        z3="-2.978351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.043595"
                        y3="-0.901776"
                        z3="-3.095839"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.027439"
                        y3="2.952841"
                        z3="2.689073"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.433265"
                        y3="3.68821"
                        z3="2.512809"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.579968"
                        y3="1.941597"
                        z3="2.715898"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.855465"
                        y3="2.301562"
                        z3="-0.983904"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.238081"
                        y3="1.609233"
                        z3="0.518462"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.149207"
                        y3="3.343043"
                        z3="0.248242"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.155584"
                        y3="-2.452277"
                        z3="1.415397"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.770578"
                        y3="-1.052532"
                        z3="-0.466861"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.600459"
                        y3="-0.934703"
                        z3="3.101601"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.955564"
                        y3="0.728018"
                        z3="4.069086"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.91858"
                        y3="1.491293"
                        z3="2.778194"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.122314"
                        y3="1.743473"
                        z3="-1.867754"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.344532"
                        y3="-1.785583"
                        z3="0.546361"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.33228"
                        y3="0.573928"
                        z3="-3.68271"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.526812"
                        y3="-2.951565"
                        z3="-1.268196"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.030586"
                        y3="-1.782068"
                        z3="-3.389242"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C24H25NO4">
                  <atomArray count="24 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-3.033,3.4796,.0901;-1.1896,-1.482,-.4231;-2.6053,-.5856,1.0574;3.5454,.7613,.4309;.7786,-4.1405,-.3588;-3.3515,1.3669,-1.1393;-4.2801,.2414,-1.4314;-2.7969,-.0471,-1.2713;-3.3335,2.0981,.1672;-2.1074,2.637,.7606;-5.2886,-.2314,-.4128;-4.7905,.1308,-2.8502;-2.2359,-.7038,-.0804;-2.0376,2.8167,2.2542;-.7704,2.4595,.09;-.4694,-2.0785,.6491;.5015,-1.1016,1.2682;.2243,-3.2301,.0684;1.597,-.6656,.5303;.2634,-.6052,2.5405;2.4683,.2612,1.0851;1.1341,.3327,3.0781;2.2341,.7645,2.3613;4.1582,.0487,-.5641;4.4335,.714,-1.7483;4.5535,-1.2704,-.3827;5.1141,.053,-2.7599;5.2222,-1.9228,-1.4068;5.5055,-1.267,-2.5964;-3.1052,2.0057,-1.9817;-2.2583,-.2654,-2.1859;-4.1464,1.8567,.8503;-5.5721,-1.265,-.6174;-4.9386,-.1872,.614;-6.1922,.3763,-.4871;-4.0559,.476,-3.5788;-5.69,.7352,-2.9784;-5.0436,-.9018,-3.0958;-3.0274,2.9528,2.6891;-1.4333,3.6882,2.5128;-1.58,1.9416,2.7159;-.8555,2.3016,-.9839;-.2381,1.6092,.5185;-.1492,3.343,.2482;-1.1556,-2.4523,1.4154;1.7706,-1.0525,-.4669;-.6005,-.9347,3.1016;.9556,.728,4.0691;2.9186,1.4913,2.7782;4.1223,1.7435,-1.8678;4.3445,-1.7856,.5464;5.3323,.5739,-3.6827;5.5268,-2.9516,-1.2682;6.0306,-1.7821,-3.3892;</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">-1285.30273058</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2760.82069214</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4046.12342272</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7235.34913234</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3189.22570963</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2565.04435195</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1279.74162137</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00434549</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">103.999933809832</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">103.999933809832</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">207.999867619663</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-124.713870369549</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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                            size="1249"
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-9.5273 -8.6660 0.7395 1.2625 1.5532 1.7233 1.8673 2.5912 2.8059 2.9806 3.2199 3.4038 3.4862 3.6090 3.7183 4.0370 4.1238 4.2010 4.3665 4.4897 4.5721 4.6059 4.6936 4.8262 4.9197 5.0505 5.1555 5.2030 5.2669 5.3346 5.4928 5.5549 5.6908 5.7176 5.8567 5.9236 6.0619 6.2110 6.2593 6.3132 6.4618 6.4853 6.6182 6.6740 6.8563 7.0238 7.2146 7.2804 7.3294 7.4106 7.4411 7.5412 7.5778 7.7047 7.7573 7.8510 7.9350 8.0067 8.1080 8.2386 8.3866 8.4759 8.5206 8.6822 8.7526 8.8864 8.9613 9.0469 9.2784 9.3432 9.5234 9.6642 9.7665 9.8173 9.9489 10.1375 10.3079 10.3383 10.4590 10.5027 10.6627 10.7404 10.8661 10.9387 10.9944 11.0431 11.2057 11.3120 11.3994 11.4760 11.5532 11.7277 11.8134 11.8766 11.9926 12.1058 12.2304 12.2793 12.4063 12.5979 12.6244 12.6727 12.7009 12.8362 12.8691 12.9370 13.0123 13.0468 13.2160 13.3187 13.4111 13.4614 13.5311 13.5632 13.6701 13.7580 13.7874 13.8244 13.9464 14.0054 14.0565 14.0851 14.2797 14.2974 14.3739 14.4127 14.5468 14.6376 14.6748 14.8323 14.8532 14.9301 15.0063 15.0841 15.1600 15.2111 15.3566 15.3959 15.4564 15.5545 15.7090 15.7250 15.7926 15.9073 15.9210 16.0510 16.2275 16.2838 16.4037 16.4449 16.6301 16.6819 16.7084 16.8058 16.8723 17.0725 17.2598 17.3005 17.3764 17.5393 17.5792 17.6769 17.8328 17.9602 18.0851 18.4020 18.5364 18.6897 18.7970 18.9895 19.0493 19.2755 19.4215 19.6818 19.7323 19.9195 20.0048 20.1482 20.2098 20.3147 20.4206 20.6104 20.6785 20.7310 20.7825 20.9659 21.0770 21.2106 21.4324 21.5201 21.6100 21.6696 21.8672 21.9318 21.9558 22.0995 22.3169 22.4603 22.6085 22.7682 22.8352 23.0768 23.1487 23.3173 23.4282 23.5311 23.6114 23.8742 23.9419 24.0956 24.2011 24.4007 24.5147 24.7233 24.7759 24.8868 25.0041 25.1640 25.2152 25.5006 25.6390 25.7879 25.9236 25.9595 26.0747 26.2498 26.4163 26.4859 26.7771 26.9362 27.0735 27.1283 27.2679 27.3036 27.4583 27.5420 27.6928 27.7732 28.0430 28.1754 28.2561 28.3402 28.5029 28.5621 28.6778 28.8919 28.9432 29.0707 29.1424 29.2410 29.2822 29.3471 29.5660 29.6412 29.7325 29.8230 30.0458 30.2372 30.3505 30.3944 30.5135 30.5779 30.6877 30.8495 30.8774 31.0555 31.2551 31.3789 31.5274 31.6688 31.7761 31.9783 32.0702 32.1713 32.4294 32.5379 32.6021 32.6588 32.8023 32.8947 32.9562 33.1081 33.2121 33.2735 33.5419 33.5799 33.6360 33.8606 33.9123 34.1169 34.3179 34.5380 34.5942 34.7502 34.9080 35.1090 35.2042 35.3064 35.3260 35.4706 35.6771 35.7063 35.8701 35.9640 36.0879 36.2454 36.4377 36.5754 36.6075 36.7609 36.8389 36.9876 37.0506 37.1550 37.2764 37.3632 37.4601 37.5095 37.6711 37.8022 37.9638 38.0198 38.0973 38.2544 38.2986 38.3644 38.4600 38.5915 38.7761 38.8663 38.8897 39.0434 39.1355 39.2102 39.2823 39.3648 39.5318 39.6898 39.8212 40.1615 40.2717 40.3236 40.3968 40.5980 40.6693 40.7984 40.8860 41.0675 41.1192 41.1405 41.3117 41.5372 41.6286 41.7474 42.0134 42.0709 42.2168 42.2806 42.4387 42.6084 42.6733 42.9180 42.9955 43.1439 43.2773 43.3997 43.4490 43.5460 43.6395 43.7005 43.9704 44.0696 44.1503 44.1869 44.2883 44.3996 44.5041 44.6753 44.9007 44.9957 45.1103 45.3120 45.4254 45.4762 45.6222 45.7521 45.8300 45.9332 46.2431 46.2538 46.4025 46.4463 46.5793 46.7696 46.9165 47.0473 47.2049 47.3679 47.4530 47.5425 47.7828 47.8898 48.2225 48.3756 48.6253 48.6644 48.7653 48.8781 49.0525 49.2081 49.3385 49.6052 49.6725 49.8685 50.0498 50.1680 50.3587 50.4233 50.8876 51.0335 51.1779 51.6184 51.8776 52.0945 52.2592 52.3584 52.5352 52.6995 52.8452 52.9197 53.2727 53.3970 53.5188 53.6381 53.7108 54.1749 54.2181 54.6745 54.7293 55.0762 55.1804 55.4895 55.7884 55.8216 56.0736 56.2345 56.3379 56.5727 56.6054 56.9582 57.0028 57.3696 57.4736 57.5208 57.9781 58.1700 58.4182 58.5337 58.7231 58.9372 59.2570 59.4732 59.6855 59.9023 59.9332 60.1657 60.5861 60.6984 60.8417 61.3193 61.4371 61.6096 62.0572 62.3359 62.6307 62.7678 63.2529 63.4164 63.5361 63.6365 63.8483 64.0079 64.3106 64.3710 64.6087 64.9162 65.0606 65.0731 65.2509 65.3928 65.5036 65.7375 65.8374 65.9570 66.2691 66.4285 66.6494 66.7471 67.1154 67.2779 67.4171 67.5264 67.7705 68.0233 68.3305 68.5285 68.7044 68.8788 69.2625 69.4369 69.8005 70.1353 70.5802 70.7576 70.9622 71.0427 71.2984 71.6120 71.7249 72.2165 72.3477 72.3827 72.6386 72.8308 72.9661 73.2138 73.4046 73.5931 73.7835 73.9240 74.2113 74.4787 74.5743 74.7415 74.9033 75.0184 75.3161 75.4656 75.5358 75.7047 75.8637 76.0241 76.2521 76.3534 76.4767 76.5703 76.9325 76.9924 77.1488 77.2124 77.3404 77.4456 77.5322 77.8654 77.9424 78.0822 78.1927 78.3735 78.5197 78.6475 78.7442 78.8355 78.9092 79.0137 79.0914 79.1385 79.3121 79.4109 79.4932 79.6316 79.6482 79.8881 80.0523 80.1490 80.3031 80.5849 80.6848 80.7723 81.0132 81.1840 81.2734 81.4195 81.5844 81.6349 81.7004 81.7955 81.8923 82.0474 82.1510 82.3083 82.4724 82.6822 82.7791 82.9334 82.9652 83.1740 83.2795 83.4473 83.5390 83.7933 83.9369 84.0063 84.0808 84.1836 84.2634 84.4373 84.5771 84.6088 84.7464 84.8718 85.1090 85.2080 85.2831 85.3147 85.3662 85.3884 85.5514 85.6613 85.8788 86.0591 86.1064 86.2256 86.2483 86.4142 86.4730 86.5962 86.7568 86.8381 86.9644 87.0879 87.1519 87.3846 87.4439 87.5588 87.6308 87.8245 87.9478 88.0558 88.1589 88.2591 88.4365 88.5941 88.6308 88.7793 88.9268 89.0592 89.1465 89.2361 89.3808 89.4065 89.6030 89.6666 89.7601 89.8547 89.9873 89.9999 90.3262 90.4524 90.5641 90.7991 90.9374 91.0559 91.1495 91.2812 91.3946 91.5850 91.7502 91.7976 91.9072 92.0069 92.1977 92.2681 92.3725 92.5112 92.5442 92.6310 92.6853 92.7799 92.9190 93.0475 93.2414 93.3246 93.4265 93.5371 93.6164 93.6911 93.8797 93.9390 94.1160 94.2245 94.3624 94.5345 94.6297 94.6382 94.8453 94.8829 94.9809 95.1116 95.2956 95.4499 95.6231 95.6839 95.7896 95.8886 95.9349 96.0006 96.2638 96.3839 96.5030 96.5797 96.6845 96.9125 96.9717 97.1276 97.1401 97.2377 97.2850 97.3483 97.4708 97.7228 97.8398 97.9539 98.1980 98.2231 98.3444 98.4137 98.5199 98.7226 98.7751 98.9343 99.0271 99.2298 99.3198 99.3930 99.4492 99.6917 99.8590 100.0349 100.0367 100.2547 100.4497 100.5291 100.7630 101.0080 101.2286 101.4634 101.5711 101.8630 102.0344 102.0496 102.3002 102.3749 102.5963 102.6791 102.9687 103.1050 103.2983 103.4858 103.6826 103.9239 104.0517 104.2724 104.3503 104.4166 104.6855 104.8645 104.9274 105.0824 105.0942 105.2733 105.4332 105.4835 105.5288 105.7895 105.8568 105.9932 106.0744 106.1587 106.3084 106.4075 106.5774 106.8137 106.9125 107.1077 107.1650 107.2757 107.3078 107.3985 107.5800 107.7605 108.0758 108.0883 108.4582 108.5493 108.6274 108.8534 109.1095 109.1261 109.2399 109.3224 109.6121 109.8961 109.9312 110.0676 110.1881 110.4614 110.5184 110.6256 110.7137 110.8286 110.8945 110.9219 110.9791 111.2992 111.4861 111.6268 111.7562 111.8545 111.9970 112.1669 112.3379 112.5237 112.7079 112.7721 113.0129 113.1463 113.2313 113.3310 113.6026 113.7190 113.9184 114.1337 114.2044 114.4240 114.6512 114.6687 114.7130 114.8078 114.8679 115.1591 115.1758 115.3270 115.4456 115.5522 115.6860 115.8927 116.0813 116.1075 116.3253 116.3821 116.5331 116.5855 116.6897 116.8229 116.9200 117.0631 117.2326 117.3618 117.5001 117.6174 117.8067 117.9062 118.0264 118.1160 118.2547 118.4005 118.4928 118.6144 118.6665 118.8249 118.8581 119.0260 119.0637 119.3240 119.4435 119.4624 119.6344 119.7081 119.9488 120.1164 120.1369 120.3678 120.6027 120.6778 120.8161 120.9917 121.0425 121.3956 121.4652 121.7265 121.8923 122.0417 122.1696 122.3418 122.6812 122.7129 123.0949 123.3383 123.4492 123.8231 123.9706 124.1467 124.5121 124.6523 124.7792 125.2672 125.6222 125.6340 125.8427 126.2960 126.4333 126.5861 126.7743 126.9840 127.3390 127.5252 127.6602 127.9039 128.1440 128.3142 128.6150 128.7139 128.8141 129.0947 129.1364 129.2823 129.4563 129.5528 129.7736 129.9675 130.0597 130.1034 130.2903 130.5327 130.7165 130.8832 130.9235 131.1686 131.3096 131.4372 131.6324 131.8215 131.8422 132.2089 132.3295 132.4819 132.5663 132.6534 132.7445 132.8667 133.1540 133.5123 133.6569 133.9867 134.1924 134.6029 134.6903 134.9856 135.1595 135.3346 135.4744 135.6908 136.0692 136.4935 136.7415 137.0072 137.3679 137.5990 137.6864 137.8687 138.0397 138.4920 138.5388 138.7297 138.8221 139.4636 139.6831 139.9756 140.0411 140.2228 140.5678 140.8277 141.1483 141.2403 141.5245 141.9948 142.1308 142.3481 142.5391 142.8123 142.9401 143.9062 144.0295 144.1008 144.1622 144.4177 144.4591 144.5693 144.9051 145.0299 145.1800 145.3056 145.4001 145.5509 145.6909 145.8713 146.0908 146.4271 146.6051 146.8532 147.1120 147.4800 147.5200 147.5981 147.6996 147.9413 148.0904 148.1911 148.4417 148.6487 149.0626 149.3141 149.6480 149.7488 149.9778 150.0723 150.1122 150.4189 150.5005 150.9002 150.9368 151.0893 151.3818 151.6579 151.9502 152.3150 152.3406 152.8166 152.8727 153.4202 153.7599 153.9835 154.2253 154.5538 154.8271 155.0577 155.1027 155.3866 155.7075 155.8800 156.0860 156.8984 156.9451 157.1196 157.2429 157.3698 157.7053 157.8809 158.4317 158.9387 159.0491 159.1327 159.4976 159.7199 160.1276 160.2950 160.5060 160.7358 160.8490 161.4873 161.8612 162.0609 162.2944 162.9089 163.1376 163.9112 164.2694 165.7540 167.1041 167.2497 168.0321 169.0195 169.7647 170.2972 171.9612 172.2628 172.5636 172.8149 172.9618 174.0777 174.4083 176.3531 177.4339 178.9961 180.3574 181.2406 182.8425 185.2793 186.4134 186.7424 186.9955 187.3635 189.6710 190.0454 191.4942 192.0128 192.6851 193.2184 193.7551 195.5480 195.6961 197.2077 199.6079 202.2644 202.8219 205.1423 206.7378 207.2040 618.3145 623.1370 624.6927 626.1883 630.7562 631.8121 632.1835 632.6284 634.1274 634.6625 635.1937 635.4088 636.6110 636.8550 637.5766 640.3772 642.1877 643.3656 647.3061 647.8176 650.6558 651.6251 657.2568 658.1119 877.0321 1203.0702 1207.7094 1214.0625 1215.4091</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="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C 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 H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">-0.380217 -0.258854 -0.389274 -0.296349 -0.002267 -0.115030 0.093735 -0.099243 0.108481 0.220635 -0.281600 -0.236145 0.326726 -0.241966 -0.214327 0.343544 0.010248 -0.269476 -0.185852 -0.162780 0.243704 -0.098356 -0.202927 0.251998 -0.210140 -0.177307 -0.090972 -0.099448 -0.141759 0.100621 0.085240 0.087474 0.089412 0.100148 0.097823 0.074272 0.092972 0.092555 0.083759 0.088789 0.076237 0.093401 0.015629 0.100357 0.119060 0.131388 0.121000 0.132703 0.129262 0.125368 0.134102 0.126717 0.130137 0.126792</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C 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 H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">8.3802 8.2589 8.3893 8.2963 7.0023 6.1150 5.9063 6.0992 5.8915 5.7794 6.2816 6.2361 5.6733 6.2420 6.2143 5.6565 5.9898 6.2695 6.1859 6.1628 5.7563 6.0984 6.2029 5.7480 6.2101 6.1773 6.0910 6.0994 6.1418 0.8994 0.9148 0.9125 0.9106 0.8999 0.9022 0.9257 0.9070 0.9074 0.9162 0.9112 0.9238 0.9066 0.9844 0.8996 0.8809 0.8686 0.8790 0.8673 0.8707 0.8746 0.8659 0.8733 0.8699 0.8732</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">8.0000 8.0000 8.0000 8.0000 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 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">-0.3802 -0.2589 -0.3893 -0.2963 -0.0023 -0.1150 0.0937 -0.0992 0.1085 0.2206 -0.2816 -0.2361 0.3267 -0.2420 -0.2143 0.3435 0.0102 -0.2695 -0.1859 -0.1628 0.2437 -0.0984 -0.2029 0.2520 -0.2101 -0.1773 -0.0910 -0.0994 -0.1418 0.1006 0.0852 0.0875 0.0894 0.1001 0.0978 0.0743 0.0930 0.0926 0.0838 0.0888 0.0762 0.0934 0.0156 0.1004 0.1191 0.1314 0.1210 0.1327 0.1293 0.1254 0.1341 0.1267 0.1301 0.1268</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">2.0369 2.1358 2.0989 2.1162 3.1203 3.8288 3.7806 3.8613 4.0070 3.8485 3.9141 3.8995 4.1600 3.9370 3.9281 3.8353 3.6197 4.0312 3.9253 3.9281 3.8283 3.9101 4.0171 3.7896 4.0504 3.9675 3.9311 3.9458 3.9643 1.0209 1.0322 1.0011 1.0035 1.0198 0.9982 1.0077 1.0041 1.0043 1.0164 1.0059 1.0103 1.0102 1.0342 1.0107 1.0197 1.0168 1.0202 0.9983 1.0124 1.0137 1.0037 0.9989 0.9995 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">2.0369 2.1358 2.0989 2.1162 3.1203 3.8288 3.7806 3.8613 4.0070 3.8485 3.9141 3.8995 4.1600 3.9370 3.9281 3.8353 3.6197 4.0312 3.9253 3.9281 3.8283 3.9101 4.0171 3.7896 4.0504 3.9675 3.9311 3.9458 3.9643 1.0209 1.0322 1.0011 1.0035 1.0198 0.9982 1.0077 1.0041 1.0043 1.0164 1.0059 1.0103 1.0102 1.0342 1.0107 1.0197 1.0168 1.0202 0.9983 1.0124 1.0137 1.0037 0.9989 0.9995 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">-0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -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="57">0.9936 0.9242 1.1326 0.8753 1.8896 1.0119 0.9298 3.0629 0.9549 0.8720 0.9144 1.0160 0.8935 0.9393 0.9412 1.0060 1.0321 1.0402 0.9884 0.9419 0.9239 0.9880 0.9942 0.9920 0.9825 0.9931 0.9946 0.9922 0.9953 0.9795 1.0020 0.9786 0.9974 0.9047 0.9220 0.9996 1.3521 1.3614 1.3890 0.9479 1.4126 0.9833 1.3959 1.4543 0.9867 0.9753 1.4249 1.3685 1.4388 0.9710 1.4398 0.9661 1.4282 0.9735 1.4311 0.9699 0.9758</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">0 8 0 9 1 12 1 15 2 12 3 20 3 23 4 17 5 6 5 7 5 8 5 29 6 7 6 10 6 11 7 12 7 30 8 9 8 31 9 13 9 14 10 32 10 33 10 34 11 35 11 36 11 37 13 38 13 39 13 40 14 41 14 42 14 43 15 16 15 17 15 44 16 18 16 19 18 20 18 45 19 21 19 46 20 22 21 22 21 47 22 48 23 24 23 25 24 26 24 49 25 27 25 50 26 28 26 51 27 28 27 52 28 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.031068908</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1285.333799488441</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-18.54648 18.41782 -0.12866 11.57318 -11.25404 0.31914 -3.47213 3.46249 -0.00964</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.34424</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.87498</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
