<?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="-2.658414"
                        y3="3.22826"
                        z3="-1.034415"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.861893"
                        y3="-1.910878"
                        z3="0.15963"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.646575"
                        y3="-0.205564"
                        z3="1.372844"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.04101"
                        y3="-0.645016"
                        z3="-0.893308"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.362622"
                        y3="-4.764357"
                        z3="0.894945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.62372"
                        y3="0.968528"
                        z3="-1.239366"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.764655"
                        y3="0.079959"
                        z3="-0.885956"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.357119"
                        y3="-0.492999"
                        z3="-0.899085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.138526"
                        y3="2.079206"
                        z3="-0.36002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.728345"
                        y3="2.466442"
                        z3="-0.278723"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.528874"
                        y3="0.252809"
                        z3="0.403852"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.642896"
                        y3="-0.387845"
                        z3="-2.024061"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.621834"
                        y3="-0.811594"
                        z3="0.334973"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.221722"
                        y3="3.120742"
                        z3="0.979443"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.67223"
                        y3="1.740222"
                        z3="-1.069976"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.994649"
                        y3="-2.25227"
                        z3="1.234432"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.229996"
                        y3="-1.368581"
                        z3="1.254338"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.645874"
                        y3="-3.659611"
                        z3="1.027986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.134773"
                        y3="-1.421392"
                        z3="0.203965"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.41597"
                        y3="-0.470714"
                        z3="2.296227"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.227541"
                        y3="-0.564286"
                        z3="0.190009"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.51389"
                        y3="0.3736"
                        z3="2.276233"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.42083"
                        y3="0.340349"
                        z3="1.229222"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.298308"
                        y3="-0.103939"
                        z3="-0.834014"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.600424"
                        y3="0.960775"
                        z3="-1.666867"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.259032"
                        y3="-0.640518"
                        z3="0.012191"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.883114"
                        y3="1.490309"
                        z3="-1.656097"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.533873"
                        y3="-0.09767"
                        z3="0.020185"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.850356"
                        y3="0.968055"
                        z3="-0.811304"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.511255"
                        y3="1.190358"
                        z3="-2.295944"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.121484"
                        y3="-1.144412"
                        z3="-1.732184"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.761429"
                        y3="2.299359"
                        z3="0.505409"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.010932"
                        y3="-0.68558"
                        z3="0.682363"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.917644"
                        y3="0.56685"
                        z3="1.244341"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.316041"
                        y3="0.995704"
                        z3="0.264048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.083792"
                        y3="-0.505933"
                        z3="-2.952998"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.440612"
                        y3="0.333179"
                        z3="-2.209614"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.1067"
                        y3="-1.347594"
                        z3="-1.791126"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.017736"
                        y3="3.640918"
                        z3="1.511545"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.437836"
                        y3="3.845661"
                        z3="0.75259"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.800885"
                        y3="2.368044"
                        z3="1.646507"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.070589"
                        y3="1.251336"
                        z3="-1.957386"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.188899"
                        y3="0.982899"
                        z3="-0.452433"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.102785"
                        y3="2.43748"
                        z3="-1.393759"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.517879"
                        y3="-2.175332"
                        z3="2.192756"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.003169"
                        y3="-2.120798"
                        z3="-0.613224"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.2991"
                        y3="-0.418719"
                        z3="3.105748"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.663686"
                        y3="1.079863"
                        z3="3.081746"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.264251"
                        y3="1.017552"
                        z3="1.225481"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.838046"
                        y3="1.362196"
                        z3="-2.321613"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.011564"
                        y3="-1.477351"
                        z3="0.652905"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.123149"
                        y3="2.318775"
                        z3="-2.309115"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.285505"
                        y3="-0.514807"
                        z3="0.677119"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.848082"
                        y3="1.385387"
                        z3="-0.803906"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" 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 a30" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a17" 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 a26" order="S"/>
                  <bond atomRefs2="a24 a25" 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 a53" order="S"/>
                  <bond atomRefs2="a28 a29" 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:-2.6584,3.2283,-1.0344;-1.8619,-1.9109,.1596;-2.6466,-.2056,1.3728;3.041,-.645,-.8933;-.3626,-4.7644,.8949;-3.6237,.9685,-1.2394;-4.7647,.08,-.886;-3.3571,-.493,-.8991;-3.1385,2.0792,-.36;-1.7283,2.4664,-.2787;-5.5289,.2528,.4039;-5.6429,-.3878,-2.0241;-2.6218,-.8116,.335;-1.2217,3.1207,.9794;-.6722,1.7402,-1.07;-.9946,-2.2523,1.2344;.23,-1.3686,1.2543;-.6459,-3.6596,1.028;1.1348,-1.4214,.204;.416,-.4707,2.2962;2.2275,-.5643,.19;1.5139,.3736,2.2762;2.4208,.3403,1.2292;4.2983,-.1039,-.834;4.6004,.9608,-1.6669;5.259,-.6405,.0122;5.8831,1.4903,-1.6561;6.5339,-.0977,.0202;6.8504,.9681,-.8113;-3.5113,1.1904,-2.2959;-3.1215,-1.1444,-1.7322;-3.7614,2.2994,.5054;-6.0109,-.6856,.6824;-4.9176,.5668,1.2443;-6.316,.9957,.264;-5.0838,-.5059,-2.953;-6.4406,.3332,-2.2096;-6.1067,-1.3476,-1.7911;-2.0177,3.6409,1.5115;-.4378,3.8457,.7526;-.8009,2.368,1.6465;-1.0706,1.2513,-1.9574;-.1889,.9829,-.4524;.1028,2.4375,-1.3938;-1.5179,-2.1753,2.1928;1.0032,-2.1208,-.6132;-.2991,-.4187,3.1057;1.6637,1.0799,3.0817;3.2643,1.0176,1.2255;3.838,1.3622,-2.3216;5.0116,-1.4774,.6529;6.1231,2.3188,-2.3091;7.2855,-.5148,.6771;7.8481,1.3854,-.8039;</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">2735.8103406957 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">6.317e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.341 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">0.327 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.677 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.65841416"
                                 y3="3.22826035"
                                 z3="-1.03441472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.86189303"
                                 y3="-1.91087826"
                                 z3="0.15962967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.64657487"
                                 y3="-0.20556363"
                                 z3="1.37284383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.04100969"
                                 y3="-0.64501581"
                                 z3="-0.89330768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.36262202"
                                 y3="-4.76435737"
                                 z3="0.89494541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.62371965"
                                 y3="0.96852756"
                                 z3="-1.23936633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.76465535"
                                 y3="0.07995901"
                                 z3="-0.88595625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.35711886"
                                 y3="-0.49299897"
                                 z3="-0.89908526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.13852588"
                                 y3="2.07920594"
                                 z3="-0.36001989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.72834477"
                                 y3="2.46644192"
                                 z3="-0.27872264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.52887357"
                                 y3="0.2528086"
                                 z3="0.40385189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.64289574"
                                 y3="-0.38784507"
                                 z3="-2.02406139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.62183382"
                                 y3="-0.81159442"
                                 z3="0.33497268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.22172223"
                                 y3="3.12074167"
                                 z3="0.97944257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.67223"
                                 y3="1.7402218"
                                 z3="-1.06997632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.99464924"
                                 y3="-2.25227011"
                                 z3="1.2344318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.22999566"
                                 y3="-1.36858063"
                                 z3="1.2543379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.64587367"
                                 y3="-3.65961066"
                                 z3="1.02798644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.13477284"
                                 y3="-1.42139237"
                                 z3="0.20396452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.41597027"
                                 y3="-0.47071392"
                                 z3="2.29622701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.22754121"
                                 y3="-0.56428637"
                                 z3="0.1900091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.51388954"
                                 y3="0.37359985"
                                 z3="2.27623303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.4208303"
                                 y3="0.34034896"
                                 z3="1.22922167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.29830847"
                                 y3="-0.10393911"
                                 z3="-0.83401385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.60042351"
                                 y3="0.96077532"
                                 z3="-1.66686651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.25903229"
                                 y3="-0.64051827"
                                 z3="0.01219081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.88311369"
                                 y3="1.49030862"
                                 z3="-1.65609669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.53387275"
                                 y3="-0.09766963"
                                 z3="0.02018489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.85035554"
                                 y3="0.96805457"
                                 z3="-0.81130383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.51125532"
                                 y3="1.19035777"
                                 z3="-2.2959441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.12148424"
                                 y3="-1.14441195"
                                 z3="-1.7321843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.76142875"
                                 y3="2.29935879"
                                 z3="0.50540894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.0109321"
                                 y3="-0.68557951"
                                 z3="0.68236287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.917644"
                                 y3="0.56684961"
                                 z3="1.24434103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.31604091"
                                 y3="0.99570422"
                                 z3="0.26404764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.08379199"
                                 y3="-0.50593344"
                                 z3="-2.95299771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.44061182"
                                 y3="0.33317854"
                                 z3="-2.20961385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.1066998"
                                 y3="-1.34759445"
                                 z3="-1.79112586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.01773565"
                                 y3="3.64091759"
                                 z3="1.51154514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.43783576"
                                 y3="3.84566127"
                                 z3="0.75258983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.80088473"
                                 y3="2.36804419"
                                 z3="1.64650738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.07058947"
                                 y3="1.25133594"
                                 z3="-1.95738603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.18889868"
                                 y3="0.9828989"
                                 z3="-0.45243291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.10278514"
                                 y3="2.43747978"
                                 z3="-1.39375949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.517879"
                                 y3="-2.17533229"
                                 z3="2.19275606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.00316914"
                                 y3="-2.12079826"
                                 z3="-0.61322362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.29910039"
                                 y3="-0.41871941"
                                 z3="3.10574821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.66368588"
                                 y3="1.07986327"
                                 z3="3.08174594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.26425113"
                                 y3="1.0175515"
                                 z3="1.22548054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.83804609"
                                 y3="1.36219612"
                                 z3="-2.32161287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.01156381"
                                 y3="-1.47735077"
                                 z3="0.65290523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.12314861"
                                 y3="2.31877462"
                                 z3="-2.30911482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.28550521"
                                 y3="-0.51480695"
                                 z3="0.67711884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.84808165"
                                 y3="1.38538669"
                                 z3="-0.80390553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" 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 a30" order="S"/>
                           <bond atomRefs2="a6 a9" 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 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a17" 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 a26" order="S"/>
                           <bond atomRefs2="a24 a25" 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 a53" order="S"/>
                           <bond atomRefs2="a28 a29" 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:-2.6584,3.2283,-1.0344;-1.8619,-1.9109,.1596;-2.6466,-.2056,1.3728;3.041,-.645,-.8933;-.3626,-4.7644,.8949;-3.6237,.9685,-1.2394;-4.7647,.08,-.886;-3.3571,-.493,-.8991;-3.1385,2.0792,-.36;-1.7283,2.4664,-.2787;-5.5289,.2528,.4039;-5.6429,-.3878,-2.0241;-2.6218,-.8116,.335;-1.2217,3.1207,.9794;-.6722,1.7402,-1.07;-.9946,-2.2523,1.2344;.23,-1.3686,1.2543;-.6459,-3.6596,1.028;1.1348,-1.4214,.204;.416,-.4707,2.2962;2.2275,-.5643,.19;1.5139,.3736,2.2762;2.4208,.3403,1.2292;4.2983,-.1039,-.834;4.6004,.9608,-1.6669;5.259,-.6405,.0122;5.8831,1.4903,-1.6561;6.5339,-.0977,.0202;6.8504,.9681,-.8113;-3.5113,1.1904,-2.2959;-3.1215,-1.1444,-1.7322;-3.7614,2.2994,.5054;-6.0109,-.6856,.6824;-4.9176,.5668,1.2443;-6.316,.9957,.264;-5.0838,-.5059,-2.953;-6.4406,.3332,-2.2096;-6.1067,-1.3476,-1.7911;-2.0177,3.6409,1.5115;-.4378,3.8457,.7526;-.8009,2.368,1.6465;-1.0706,1.2513,-1.9574;-.1889,.9829,-.4524;.1028,2.4375,-1.3938;-1.5179,-2.1753,2.1928;1.0032,-2.1208,-.6132;-.2991,-.4187,3.1057;1.6637,1.0799,3.0817;3.2643,1.0176,1.2255;3.838,1.3622,-2.3216;5.0116,-1.4774,.6529;6.1231,2.3188,-2.3091;7.2855,-.5148,.6771;7.8481,1.3854,-.8039;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="-2.658414"
                        y3="3.22826"
                        z3="-1.034415"/>
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                        id="a2"
                        x3="-1.861893"
                        y3="-1.910878"
                        z3="0.15963"/>
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                        id="a3"
                        x3="-2.646575"
                        y3="-0.205564"
                        z3="1.372844"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.04101"
                        y3="-0.645016"
                        z3="-0.893308"/>
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                        id="a5"
                        x3="-0.362622"
                        y3="-4.764357"
                        z3="0.894945"/>
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                        id="a6"
                        x3="-3.62372"
                        y3="0.968528"
                        z3="-1.239366"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.764655"
                        y3="0.079959"
                        z3="-0.885956"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.357119"
                        y3="-0.492999"
                        z3="-0.899085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.138526"
                        y3="2.079206"
                        z3="-0.36002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.728345"
                        y3="2.466442"
                        z3="-0.278723"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.528874"
                        y3="0.252809"
                        z3="0.403852"/>
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                        id="a12"
                        x3="-5.642896"
                        y3="-0.387845"
                        z3="-2.024061"/>
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                        id="a13"
                        x3="-2.621834"
                        y3="-0.811594"
                        z3="0.334973"/>
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                        id="a14"
                        x3="-1.221722"
                        y3="3.120742"
                        z3="0.979443"/>
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                        id="a15"
                        x3="-0.67223"
                        y3="1.740222"
                        z3="-1.069976"/>
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                        id="a16"
                        x3="-0.994649"
                        y3="-2.25227"
                        z3="1.234432"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.229996"
                        y3="-1.368581"
                        z3="1.254338"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.645874"
                        y3="-3.659611"
                        z3="1.027986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.134773"
                        y3="-1.421392"
                        z3="0.203965"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.41597"
                        y3="-0.470714"
                        z3="2.296227"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.227541"
                        y3="-0.564286"
                        z3="0.190009"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.51389"
                        y3="0.3736"
                        z3="2.276233"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.42083"
                        y3="0.340349"
                        z3="1.229222"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.298308"
                        y3="-0.103939"
                        z3="-0.834014"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.600424"
                        y3="0.960775"
                        z3="-1.666867"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.259032"
                        y3="-0.640518"
                        z3="0.012191"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.883114"
                        y3="1.490309"
                        z3="-1.656097"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.533873"
                        y3="-0.09767"
                        z3="0.020185"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.850356"
                        y3="0.968055"
                        z3="-0.811304"/>
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                        id="a30"
                        x3="-3.511255"
                        y3="1.190358"
                        z3="-2.295944"/>
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                        id="a31"
                        x3="-3.121484"
                        y3="-1.144412"
                        z3="-1.732184"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.761429"
                        y3="2.299359"
                        z3="0.505409"/>
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                        id="a33"
                        x3="-6.010932"
                        y3="-0.68558"
                        z3="0.682363"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.917644"
                        y3="0.56685"
                        z3="1.244341"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.316041"
                        y3="0.995704"
                        z3="0.264048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.083792"
                        y3="-0.505933"
                        z3="-2.952998"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.440612"
                        y3="0.333179"
                        z3="-2.209614"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.1067"
                        y3="-1.347594"
                        z3="-1.791126"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.017736"
                        y3="3.640918"
                        z3="1.511545"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.437836"
                        y3="3.845661"
                        z3="0.75259"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.800885"
                        y3="2.368044"
                        z3="1.646507"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.070589"
                        y3="1.251336"
                        z3="-1.957386"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.188899"
                        y3="0.982899"
                        z3="-0.452433"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.102785"
                        y3="2.43748"
                        z3="-1.393759"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.517879"
                        y3="-2.175332"
                        z3="2.192756"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.003169"
                        y3="-2.120798"
                        z3="-0.613224"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.2991"
                        y3="-0.418719"
                        z3="3.105748"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.663686"
                        y3="1.079863"
                        z3="3.081746"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.264251"
                        y3="1.017552"
                        z3="1.225481"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.838046"
                        y3="1.362196"
                        z3="-2.321613"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.011564"
                        y3="-1.477351"
                        z3="0.652905"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.123149"
                        y3="2.318775"
                        z3="-2.309115"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.285505"
                        y3="-0.514807"
                        z3="0.677119"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.848082"
                        y3="1.385387"
                        z3="-0.803906"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" 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 a30" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a17" 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 a26" order="S"/>
                  <bond atomRefs2="a24 a25" 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 a53" order="S"/>
                  <bond atomRefs2="a28 a29" 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:-2.6584,3.2283,-1.0344;-1.8619,-1.9109,.1596;-2.6466,-.2056,1.3728;3.041,-.645,-.8933;-.3626,-4.7644,.8949;-3.6237,.9685,-1.2394;-4.7647,.08,-.886;-3.3571,-.493,-.8991;-3.1385,2.0792,-.36;-1.7283,2.4664,-.2787;-5.5289,.2528,.4039;-5.6429,-.3878,-2.0241;-2.6218,-.8116,.335;-1.2217,3.1207,.9794;-.6722,1.7402,-1.07;-.9946,-2.2523,1.2344;.23,-1.3686,1.2543;-.6459,-3.6596,1.028;1.1348,-1.4214,.204;.416,-.4707,2.2962;2.2275,-.5643,.19;1.5139,.3736,2.2762;2.4208,.3403,1.2292;4.2983,-.1039,-.834;4.6004,.9608,-1.6669;5.259,-.6405,.0122;5.8831,1.4903,-1.6561;6.5339,-.0977,.0202;6.8504,.9681,-.8113;-3.5113,1.1904,-2.2959;-3.1215,-1.1444,-1.7322;-3.7614,2.2994,.5054;-6.0109,-.6856,.6824;-4.9176,.5668,1.2443;-6.316,.9957,.264;-5.0838,-.5059,-2.953;-6.4406,.3332,-2.2096;-6.1067,-1.3476,-1.7911;-2.0177,3.6409,1.5115;-.4378,3.8457,.7526;-.8009,2.368,1.6465;-1.0706,1.2513,-1.9574;-.1889,.9829,-.4524;.1028,2.4375,-1.3938;-1.5179,-2.1753,2.1928;1.0032,-2.1208,-.6132;-.2991,-.4187,3.1057;1.6637,1.0799,3.0817;3.2643,1.0176,1.2255;3.838,1.3622,-2.3216;5.0116,-1.4774,.6529;6.1231,2.3188,-2.3091;7.2855,-.5148,.6771;7.8481,1.3854,-.8039;</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">-1285.30226560</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2735.81034070</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4021.11260630</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7185.24871921</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3164.13611292</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2565.05106600</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1279.74880040</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00433950</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000150484854</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000150484854</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000300969708</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-124.714664100449</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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                            size="1249"
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-9.5249 -8.8177 0.7440 1.2888 1.4478 1.6776 1.7897 2.6091 2.7859 2.9933 3.1792 3.3805 3.5181 3.5647 3.6373 4.0028 4.1112 4.2076 4.3709 4.4365 4.4937 4.5846 4.7102 4.7365 4.9054 5.0575 5.0854 5.1824 5.2274 5.2965 5.4397 5.5880 5.7242 5.7956 5.8564 5.9517 5.9798 6.2068 6.2887 6.3274 6.4509 6.5373 6.5917 6.6986 6.8767 7.0026 7.1711 7.2698 7.3374 7.3760 7.4574 7.5888 7.6411 7.6889 7.7673 7.8862 7.9186 8.0278 8.1917 8.2802 8.3623 8.3829 8.4688 8.5837 8.6811 8.9351 8.9960 9.0261 9.0956 9.3067 9.3912 9.6123 9.7019 9.7645 9.8467 9.8937 10.2881 10.3451 10.4150 10.5011 10.7091 10.7500 10.8107 10.9725 11.0138 11.0734 11.1304 11.2485 11.3784 11.5180 11.6044 11.6917 11.7727 11.8829 12.0139 12.1089 12.2273 12.2735 12.3728 12.5350 12.5782 12.6772 12.7581 12.8105 12.8669 12.9559 13.0198 13.1131 13.2561 13.3108 13.3825 13.4081 13.4731 13.5718 13.6298 13.6756 13.7326 13.8140 13.9090 13.9600 14.0018 14.1732 14.2908 14.3565 14.4548 14.4845 14.5372 14.6243 14.7281 14.7730 14.8662 14.9916 15.0154 15.1598 15.2171 15.2619 15.3577 15.4727 15.5175 15.6017 15.6811 15.7060 15.7606 15.9033 16.0298 16.0989 16.2127 16.2443 16.3666 16.3836 16.5939 16.7341 16.7954 16.9365 16.9705 17.2339 17.2375 17.3508 17.4342 17.4836 17.6893 17.7414 17.8120 18.0203 18.1332 18.2762 18.5098 18.5904 18.8523 19.0262 19.1452 19.3815 19.4760 19.5724 19.7089 19.7864 19.9215 20.0144 20.1342 20.3096 20.4029 20.4921 20.5702 20.7981 20.8905 20.9727 21.1196 21.2514 21.3374 21.4803 21.5795 21.6540 21.8621 21.8932 22.0437 22.1010 22.3033 22.3456 22.4638 22.7088 22.7923 22.8728 23.0150 23.1354 23.4802 23.5969 23.7552 23.9573 24.0816 24.1617 24.1925 24.3894 24.4677 24.5224 24.7194 24.8099 24.9845 25.0706 25.2192 25.4069 25.5972 25.7823 25.8355 25.9424 26.0371 26.4599 26.5077 26.5738 26.6588 26.9434 27.0269 27.2134 27.2463 27.2765 27.2776 27.6882 27.8973 27.9651 28.0914 28.1989 28.2996 28.3933 28.4846 28.6221 28.6871 28.7588 28.8918 28.9394 29.1164 29.1533 29.2714 29.3274 29.5457 29.6016 29.8651 29.9024 30.0064 30.2131 30.3318 30.4159 30.4922 30.5793 30.6410 30.7246 31.0221 31.1261 31.2232 31.4013 31.5173 31.7807 31.8222 31.9374 31.9709 32.0931 32.2568 32.3851 32.5230 32.7133 32.7632 32.9181 32.9801 33.0705 33.1600 33.2299 33.4706 33.6377 33.6988 33.9395 34.0559 34.1354 34.3037 34.3691 34.6151 34.6775 34.8615 35.0119 35.1568 35.2849 35.3474 35.4311 35.6959 35.7801 35.8021 35.8659 36.0474 36.1531 36.3232 36.4483 36.6737 36.7367 36.8160 36.9644 37.0353 37.1033 37.1723 37.3200 37.3644 37.5935 37.8264 37.8598 37.9801 38.0306 38.1089 38.2358 38.3832 38.4625 38.5923 38.6435 38.8214 38.8730 38.9511 38.9897 39.0490 39.1260 39.2884 39.3836 39.5742 39.6232 39.8544 40.0245 40.1141 40.3038 40.4043 40.5788 40.6196 40.6979 40.8791 40.9240 41.1031 41.2452 41.2644 41.4928 41.6348 41.7327 42.0162 42.1815 42.2421 42.3895 42.5052 42.5775 42.6832 42.8429 43.1163 43.1415 43.2275 43.4294 43.5607 43.6134 43.6524 43.8408 43.8954 44.0667 44.1094 44.2046 44.3260 44.3732 44.4304 44.5743 44.7572 44.8959 45.1248 45.2959 45.3882 45.5624 45.7244 45.8386 45.9861 46.0728 46.1573 46.3119 46.3517 46.5990 46.7000 46.7300 47.0093 47.1004 47.2297 47.3983 47.4776 47.6925 48.0579 48.1130 48.1713 48.3014 48.5659 48.5843 48.8619 48.9690 49.0112 49.1036 49.1283 49.3720 49.6555 49.7684 49.9058 50.1171 50.1986 50.4282 50.9518 51.1248 51.2501 51.3205 51.5613 52.0030 52.2072 52.4443 52.4942 52.6364 52.7489 53.1866 53.3805 53.4722 53.7100 53.7495 54.0272 54.1335 54.3405 54.5284 54.8852 54.9613 55.1424 55.2952 55.3925 55.5869 55.8941 56.2305 56.3294 56.5334 56.8102 56.8902 56.9910 57.5608 57.6115 57.7532 57.9754 58.0908 58.1663 58.3711 58.4314 59.0512 59.4181 59.4977 59.6831 59.7730 59.9487 60.3174 60.5233 60.7413 60.8622 61.2756 61.6451 61.7666 62.0958 62.3561 62.4112 62.7596 63.1898 63.2159 63.4145 63.5397 63.8283 64.0908 64.3347 64.3552 64.6542 64.6983 65.0831 65.1765 65.2132 65.4994 65.6137 65.7166 65.9495 66.0650 66.1116 66.4067 66.4787 66.6664 66.9616 67.0473 67.3756 67.5321 67.7050 67.9638 68.1969 68.2968 68.7726 69.1059 69.4059 69.6290 69.8276 70.3122 70.7743 70.9704 71.0802 71.1702 71.5097 71.6843 71.7712 71.9266 72.3615 72.4506 72.6259 72.7067 73.1671 73.3402 73.4407 73.4800 73.8012 74.0584 74.1075 74.4209 74.5762 74.8006 74.9476 75.0873 75.1556 75.3816 75.5037 75.6797 75.8459 76.1778 76.2910 76.3307 76.4533 76.5341 76.8236 76.9567 77.0189 77.1670 77.2535 77.3892 77.5547 77.8903 77.8957 77.9523 78.1674 78.2534 78.4288 78.5022 78.7231 78.8585 78.9473 79.0312 79.1221 79.1716 79.2927 79.4108 79.4609 79.6307 79.7424 79.9783 80.0111 80.1126 80.4263 80.5281 80.6374 80.8158 81.0051 81.1342 81.1865 81.3996 81.4650 81.5309 81.6589 81.7857 81.9837 82.0893 82.1136 82.3227 82.5120 82.6715 82.6851 82.8228 82.9828 83.1166 83.3292 83.3842 83.7140 83.8377 83.9094 84.1308 84.1934 84.2834 84.3577 84.4128 84.5413 84.6569 84.7365 84.8579 85.1237 85.1931 85.2251 85.2449 85.3605 85.4524 85.6428 85.7312 85.8228 85.9802 86.0653 86.1549 86.2865 86.4377 86.5122 86.6289 86.7584 86.8279 87.0213 87.1300 87.2439 87.3457 87.3971 87.5926 87.6299 87.8178 87.9426 87.9585 88.1372 88.2732 88.4742 88.6085 88.7360 88.8491 88.8729 88.9319 89.1707 89.3134 89.3939 89.5126 89.5552 89.6900 89.7735 89.9883 90.1189 90.2081 90.3240 90.3975 90.6414 90.6990 90.7910 91.0181 91.1839 91.2991 91.5276 91.5649 91.7767 91.8492 91.8944 92.0479 92.2297 92.2432 92.3213 92.5464 92.5904 92.6141 92.6889 92.7800 93.0127 93.2400 93.3177 93.3435 93.3466 93.4415 93.5688 93.8078 93.9005 93.9817 94.1004 94.2168 94.3065 94.4190 94.4667 94.5396 94.6791 94.8584 94.9140 95.1216 95.2086 95.3804 95.5068 95.5266 95.7569 95.8289 95.9556 96.0536 96.2014 96.2844 96.4382 96.5349 96.6079 96.7878 96.8807 97.0259 97.1142 97.1246 97.3622 97.4880 97.5427 97.7040 97.8999 97.9604 98.0697 98.2627 98.3083 98.3654 98.4917 98.6581 98.7661 98.9261 98.9875 99.2967 99.3313 99.4229 99.5476 99.6835 99.8344 99.9964 100.2359 100.3759 100.5680 100.6284 100.8714 100.9784 101.2059 101.3786 101.4012 101.6378 101.8428 101.8983 102.1478 102.4298 102.6572 102.7045 103.0663 103.1362 103.3433 103.5092 103.5301 103.7963 104.0299 104.1484 104.3097 104.4379 104.5918 104.8810 104.9471 105.0072 105.1102 105.2875 105.3074 105.3533 105.5230 105.7215 105.7370 105.9903 106.1478 106.2544 106.3285 106.5393 106.6966 106.9085 106.9710 107.0338 107.1195 107.2171 107.3262 107.4742 107.7407 107.8260 107.9943 108.1073 108.4192 108.5597 108.5914 108.7484 108.8957 109.0070 109.1682 109.3675 109.6709 109.9377 110.0128 110.1417 110.2913 110.5056 110.5570 110.6311 110.6828 110.8300 110.8785 110.9016 111.0452 111.3506 111.4872 111.6398 111.7923 111.8753 111.9497 112.1736 112.2195 112.4155 112.6294 112.7151 112.8840 113.1396 113.1795 113.3864 113.4864 113.7608 113.9365 114.0046 114.0590 114.2920 114.3892 114.4445 114.6379 114.8828 114.9218 115.0807 115.2110 115.2571 115.3638 115.5668 115.6878 115.7788 115.9777 116.1151 116.3534 116.3802 116.5606 116.7017 116.7588 116.9064 117.0171 117.2834 117.3716 117.4069 117.4622 117.5652 117.8213 117.9501 117.9815 118.0842 118.2878 118.3140 118.5868 118.6850 118.7718 118.8477 118.9033 119.1068 119.1595 119.2513 119.3413 119.6045 119.6717 119.8213 119.9370 120.0249 120.1748 120.2726 120.4937 120.7263 120.9213 120.9429 120.9804 121.4100 121.5348 121.7774 121.8874 121.9895 122.1787 122.2923 122.6048 122.7535 122.9384 122.9669 123.5480 123.8095 123.9431 124.0960 124.3285 124.7401 124.9239 125.0160 125.1734 125.7613 125.8797 126.3227 126.5075 126.6633 126.9274 126.9757 127.3031 127.4324 127.7791 127.9359 128.1547 128.2952 128.3476 128.6545 128.7411 129.0200 129.2153 129.3870 129.6143 129.7605 129.8244 130.0130 130.1301 130.2125 130.2919 130.4387 130.5550 130.7055 130.9867 131.1123 131.4342 131.5282 131.6276 131.9074 131.9635 132.0951 132.2229 132.3414 132.5864 132.6839 132.6919 133.1575 133.4168 133.5384 133.6507 133.9837 134.3345 134.6087 134.7250 134.8963 135.0870 135.4710 135.5671 135.7214 135.8773 136.1708 136.5239 136.8650 137.2313 137.4376 137.6571 137.7474 138.0007 138.2231 138.5640 138.7536 139.0353 139.3278 139.7469 139.9483 140.0729 140.3928 140.7698 140.8374 141.0157 141.2857 141.5479 142.0202 142.0998 142.3305 142.5672 142.8121 142.9194 143.9268 143.9588 144.1012 144.1530 144.3459 144.4082 144.5237 144.9217 145.1450 145.3068 145.4215 145.4742 145.6864 145.8694 145.8833 146.0780 146.4573 146.6817 146.7966 147.1429 147.2315 147.3811 147.5749 147.6232 147.9824 147.9934 148.1030 148.5393 148.6450 149.1142 149.3442 149.6642 149.6861 149.8175 150.0176 150.0863 150.3983 150.5631 150.8939 150.9527 151.2255 151.4526 151.6244 151.6845 152.0914 152.4291 152.8855 152.9289 153.4340 153.7620 153.9839 154.3565 154.5537 154.8377 154.9186 155.0263 155.2339 155.7327 156.1660 156.4289 156.8677 157.0050 157.0940 157.2681 157.6716 157.8328 157.9769 158.4767 159.0339 159.1426 159.2811 159.4514 159.6260 159.7693 160.2650 160.6071 160.7718 161.1807 161.5530 161.6168 162.0691 162.4882 162.8711 163.8546 163.9368 164.7204 165.7458 166.8941 167.2341 167.7503 168.8951 169.7310 170.3135 172.0156 172.0999 172.6219 172.8228 173.4422 174.1152 174.6568 176.0808 177.2885 179.0519 180.3465 181.7325 182.9291 184.7241 186.4314 186.8624 186.9672 187.6119 189.9984 190.1977 191.3186 191.5005 192.5778 193.2304 193.6371 195.6976 196.5425 197.2957 199.6847 201.4957 202.8250 205.1560 206.8531 207.2251 618.9955 623.3860 624.7217 626.3600 630.9804 631.4730 632.4471 632.6506 633.8367 634.4921 635.2789 635.4338 636.4880 636.8681 637.6034 640.4405 642.3028 643.6184 647.3365 647.9017 650.6548 651.6509 657.3318 658.0983 876.6985 1203.0863 1207.7310 1213.8648 1215.7917</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">-0.380176 -0.257139 -0.388320 -0.293487 -0.000307 -0.116275 0.091515 -0.090893 0.113010 0.218377 -0.281050 -0.237487 0.321763 -0.243206 -0.215121 0.340485 0.017224 -0.266776 -0.204118 -0.137089 0.222449 -0.150554 -0.134048 0.195499 -0.168692 -0.144011 -0.114456 -0.124070 -0.120716 0.099996 0.084803 0.087317 0.089938 0.099539 0.097495 0.074592 0.092894 0.092912 0.083087 0.087581 0.081201 0.093748 0.014715 0.096430 0.117980 0.117737 0.117469 0.134084 0.133776 0.127198 0.135985 0.128329 0.130032 0.128830</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 8.2571 8.3883 8.2935 7.0003 6.1163 5.9085 6.0909 5.8870 5.7816 6.2811 6.2375 5.6782 6.2432 6.2151 5.6595 5.9828 6.2668 6.2041 6.1371 5.7776 6.1506 6.1340 5.8045 6.1687 6.1440 6.1145 6.1241 6.1207 0.9000 0.9152 0.9127 0.9101 0.9005 0.9025 0.9254 0.9071 0.9071 0.9169 0.9124 0.9188 0.9063 0.9853 0.9036 0.8820 0.8823 0.8825 0.8659 0.8662 0.8728 0.8640 0.8717 0.8700 0.8712</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 -0.2571 -0.3883 -0.2935 -0.0003 -0.1163 0.0915 -0.0909 0.1130 0.2184 -0.2811 -0.2375 0.3218 -0.2432 -0.2151 0.3405 0.0172 -0.2668 -0.2041 -0.1371 0.2224 -0.1506 -0.1340 0.1955 -0.1687 -0.1440 -0.1145 -0.1241 -0.1207 0.1000 0.0848 0.0873 0.0899 0.0995 0.0975 0.0746 0.0929 0.0929 0.0831 0.0876 0.0812 0.0937 0.0147 0.0964 0.1180 0.1177 0.1175 0.1341 0.1338 0.1272 0.1360 0.1283 0.1300 0.1288</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">2.0378 2.1374 2.0997 2.1038 3.1217 3.8289 3.7844 3.8558 4.0065 3.8485 3.9142 3.8996 4.1582 3.9358 3.9258 3.8300 3.6262 4.0310 4.0284 3.9312 3.8425 3.9594 3.8874 3.8490 4.0175 3.9711 3.9427 3.9436 3.9416 1.0210 1.0320 1.0012 1.0033 1.0203 0.9983 1.0076 1.0040 1.0044 1.0162 1.0063 1.0080 1.0110 1.0375 1.0113 1.0181 1.0323 1.0194 1.0001 1.0069 1.0106 1.0026 0.9994 0.9995 0.9994</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">2.0378 2.1374 2.0997 2.1038 3.1217 3.8289 3.7844 3.8558 4.0065 3.8485 3.9142 3.8996 4.1582 3.9358 3.9258 3.8300 3.6262 4.0310 4.0284 3.9312 3.8425 3.9594 3.8874 3.8490 4.0175 3.9711 3.9427 3.9436 3.9416 1.0210 1.0320 1.0012 1.0033 1.0203 0.9983 1.0076 1.0040 1.0044 1.0162 1.0063 1.0080 1.0110 1.0375 1.0113 1.0181 1.0323 1.0194 1.0001 1.0069 1.0106 1.0026 0.9994 0.9995 0.9994</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">0.9910 0.9288 1.1299 0.8845 1.8888 1.0075 0.9137 3.0634 0.9573 0.8696 0.9134 1.0167 0.8920 0.9404 0.9407 1.0047 1.0318 1.0414 0.9885 0.9419 0.9205 0.9880 0.9943 0.9919 0.9828 0.9930 0.9946 0.9928 0.9952 0.9780 1.0029 0.9778 0.9988 0.9113 0.9212 1.0004 1.4113 1.3269 1.4137 0.9675 1.4505 0.9859 1.3540 1.4191 0.9833 0.9615 1.4309 1.3943 1.4250 0.9732 1.4304 0.9686 1.4322 0.9733 1.4251 0.9721 0.9751</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">-0.030923365</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1285.333188968472</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-14.72214 15.10289 0.38076 16.33015 -15.33321 0.99693 -3.07277 3.26912 0.19634</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.08508</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.75806</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
