<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N 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="53">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="-1.300636"
                        y3="1.897158"
                        z3="-0.465195"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37474"
                        y3="0.546702"
                        z3="-1.081347"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.912917"
                        y3="-3.697481"
                        z3="0.257608"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.323935"
                        y3="2.471386"
                        z3="-1.669242"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.754578"
                        y3="1.90832"
                        z3="1.389811"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.30577"
                        y3="2.480466"
                        z3="0.122382"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.811884"
                        y3="2.439936"
                        z3="0.3171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.875829"
                        y3="0.424042"
                        z3="1.635681"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.813525"
                        y3="2.731167"
                        z3="2.653405"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.994086"
                        y3="3.796531"
                        z3="0.062788"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.009131"
                        y3="1.516989"
                        z3="-0.485501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.222024"
                        y3="4.03479"
                        z3="0.525113"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.066896"
                        y3="2.991311"
                        z3="1.189811"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.854635"
                        y3="5.387781"
                        z3="0.403644"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.233723"
                        y3="1.01727"
                        z3="-1.083733"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.591142"
                        y3="-0.121617"
                        z3="-0.15911"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.400152"
                        y3="1.842269"
                        z3="-1.406024"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.088459"
                        y3="-1.387005"
                        z3="-0.423913"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.362831"
                        y3="0.109808"
                        z3="0.972561"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.350752"
                        y3="-2.427625"
                        z3="0.459547"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.632601"
                        y3="-0.939537"
                        z3="1.835029"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.12489"
                        y3="-2.204997"
                        z3="1.590242"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.760539"
                        y3="-3.931005"
                        z3="-0.441002"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.787743"
                        y3="-4.931504"
                        z3="-1.400197"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.413414"
                        y3="-3.238575"
                        z3="-0.172625"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.371603"
                        y3="-5.243186"
                        z3="-2.094279"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.560922"
                        y3="-3.551346"
                        z3="-0.883132"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.547158"
                        y3="-4.552109"
                        z3="-1.844051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.668656"
                        y3="1.735444"
                        z3="-0.582179"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.324599"
                        y3="3.376307"
                        z3="0.56632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.914775"
                        y3="-0.1558"
                        z3="0.716665"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.791336"
                        y3="0.22172"
                        z3="2.195009"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0402"
                        y3="0.055563"
                        z3="2.233916"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.762976"
                        y3="2.575449"
                        z3="3.168729"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.72099"
                        y3="3.798161"
                        z3="2.459323"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.014301"
                        y3="2.439792"
                        z3="3.336212"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.454593"
                        y3="4.607824"
                        z3="-0.417317"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.333942"
                        y3="3.297706"
                        z3="2.204427"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.576434"
                        y3="2.02184"
                        z3="1.249603"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.008011"
                        y3="2.856635"
                        z3="0.650767"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.778156"
                        y3="5.338837"
                        z3="-0.178371"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.193725"
                        y3="6.1084"
                        z3="-0.076161"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.127145"
                        y3="5.782154"
                        z3="1.385765"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.830863"
                        y3="0.624567"
                        z3="-2.022597"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.48149"
                        y3="-1.551758"
                        z3="-1.304546"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.759751"
                        y3="1.096087"
                        z3="1.176004"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.239676"
                        y3="-0.77131"
                        z3="2.714301"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.32755"
                        y3="-3.025142"
                        z3="2.266346"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.711463"
                        y3="-5.460997"
                        z3="-1.593375"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.433297"
                        y3="-2.45821"
                        z3="0.57729"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.349747"
                        y3="-6.025845"
                        z3="-2.840935"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.47316"
                        y3="-3.006732"
                        z3="-0.679349"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.447396"
                        y3="-4.791758"
                        z3="-2.393154"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.3006,1.8972,-.4652;.3747,.5467,-1.0813;-1.9129,-3.6975,.2576;-4.3239,2.4714,-1.6692;1.7546,1.9083,1.3898;2.3058,2.4805,.1224;.8119,2.4399,.3171;1.8758,.424,1.6357;1.8135,2.7312,2.6534;2.9941,3.7965,.0628;-.0091,1.517,-.4855;4.222,4.0348,.5251;5.0669,2.9913,1.1898;4.8546,5.3878,.4036;-2.2337,1.0173,-1.0837;-2.5911,-.1216,-.1591;-3.4002,1.8423,-1.406;-2.0885,-1.387,-.4239;-3.3628,.1098,.9726;-2.3508,-2.4276,.4595;-3.6326,-.9395,1.835;-3.1249,-2.205,1.5902;-.7605,-3.931,-.441;-.7877,-4.9315,-1.4002;.4134,-3.2386,-.1726;.3716,-5.2432,-2.0943;1.5609,-3.5513,-.8831;1.5472,-4.5521,-1.8441;2.6687,1.7354,-.5822;.3246,3.3763,.5663;1.9148,-.1558,.7167;2.7913,.2217,2.195;1.0402,.0556,2.2339;2.763,2.5754,3.1687;1.721,3.7982,2.4593;1.0143,2.4398,3.3362;2.4546,4.6078,-.4173;5.3339,3.2977,2.2044;4.5764,2.0218,1.2496;6.008,2.8566,.6508;5.7782,5.3388,-.1784;4.1937,6.1084,-.0762;5.1271,5.7822,1.3858;-1.8309,.6246,-2.0226;-1.4815,-1.5518,-1.3045;-3.7598,1.0961,1.176;-4.2397,-.7713,2.7143;-3.3276,-3.0251,2.2663;-1.7115,-5.461,-1.5934;.4333,-2.4582,.5773;.3497,-6.0258,-2.8409;2.4732,-3.0067,-.6793;2.4474,-4.7918,-2.3932;</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">1647</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1218</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2504.4575559485 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">1</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">6.938e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.430 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">0.307 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.748 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="-1.30063617"
                                 y3="1.89715843"
                                 z3="-0.46519548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.37474045"
                                 y3="0.54670206"
                                 z3="-1.08134696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.91291695"
                                 y3="-3.69748142"
                                 z3="0.25760838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.32393526"
                                 y3="2.4713857"
                                 z3="-1.66924199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.75457837"
                                 y3="1.90831984"
                                 z3="1.3898112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.3057704"
                                 y3="2.48046601"
                                 z3="0.12238206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.81188449"
                                 y3="2.43993573"
                                 z3="0.31710022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.87582877"
                                 y3="0.42404176"
                                 z3="1.635681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.81352534"
                                 y3="2.73116728"
                                 z3="2.65340541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.994086"
                                 y3="3.79653069"
                                 z3="0.06278828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.00913148"
                                 y3="1.51698902"
                                 z3="-0.48550058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.22202423"
                                 y3="4.03479042"
                                 z3="0.52511344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.06689602"
                                 y3="2.99131124"
                                 z3="1.18981148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.85463521"
                                 y3="5.38778115"
                                 z3="0.40364396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.23372336"
                                 y3="1.01726994"
                                 z3="-1.08373328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.59114188"
                                 y3="-0.1216165"
                                 z3="-0.15911034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.40015196"
                                 y3="1.84226881"
                                 z3="-1.40602354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0884588"
                                 y3="-1.38700548"
                                 z3="-0.42391337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.36283138"
                                 y3="0.10980808"
                                 z3="0.9725609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.35075182"
                                 y3="-2.42762504"
                                 z3="0.45954729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.6326014"
                                 y3="-0.93953709"
                                 z3="1.8350294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.12489038"
                                 y3="-2.20499686"
                                 z3="1.59024234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.76053912"
                                 y3="-3.93100506"
                                 z3="-0.44100208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.78774255"
                                 y3="-4.93150352"
                                 z3="-1.40019665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.4134136"
                                 y3="-3.23857482"
                                 z3="-0.17262534">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.371603"
                                 y3="-5.2431858"
                                 z3="-2.09427912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.56092162"
                                 y3="-3.55134568"
                                 z3="-0.88313216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.54715756"
                                 y3="-4.55210904"
                                 z3="-1.84405115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.66865573"
                                 y3="1.7354436"
                                 z3="-0.58217923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.32459869"
                                 y3="3.3763069"
                                 z3="0.56632006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.91477488"
                                 y3="-0.15579968"
                                 z3="0.71666528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.79133551"
                                 y3="0.22171986"
                                 z3="2.19500923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.04019965"
                                 y3="0.05556265"
                                 z3="2.23391612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.76297556"
                                 y3="2.57544898"
                                 z3="3.1687289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.72098987"
                                 y3="3.79816092"
                                 z3="2.45932316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.0143014"
                                 y3="2.43979165"
                                 z3="3.33621201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.45459261"
                                 y3="4.60782382"
                                 z3="-0.41731743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.33394232"
                                 y3="3.29770642"
                                 z3="2.20442651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.57643397"
                                 y3="2.02184006"
                                 z3="1.24960305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.0080107"
                                 y3="2.85663455"
                                 z3="0.65076679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.77815599"
                                 y3="5.33883693"
                                 z3="-0.17837146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.19372476"
                                 y3="6.10839969"
                                 z3="-0.07616062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.12714522"
                                 y3="5.78215448"
                                 z3="1.38576501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.83086281"
                                 y3="0.6245671"
                                 z3="-2.02259736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.48149008"
                                 y3="-1.55175835"
                                 z3="-1.30454617">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.75975091"
                                 y3="1.09608654"
                                 z3="1.17600373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.23967606"
                                 y3="-0.77131044"
                                 z3="2.71430114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.32755034"
                                 y3="-3.02514229"
                                 z3="2.26634617">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.7114632"
                                 y3="-5.4609969"
                                 z3="-1.59337543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.43329669"
                                 y3="-2.45821032"
                                 z3="0.57729043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.34974667"
                                 y3="-6.02584484"
                                 z3="-2.84093546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.47316029"
                                 y3="-3.00673248"
                                 z3="-0.67934878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.4473958"
                                 y3="-4.79175791"
                                 z3="-2.39315444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO3">
                           <atomArray count="24 25 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.26169999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.3006,1.8972,-.4652;.3747,.5467,-1.0813;-1.9129,-3.6975,.2576;-4.3239,2.4714,-1.6692;1.7546,1.9083,1.3898;2.3058,2.4805,.1224;.8119,2.4399,.3171;1.8758,.424,1.6357;1.8135,2.7312,2.6534;2.9941,3.7965,.0628;-.0091,1.517,-.4855;4.222,4.0348,.5251;5.0669,2.9913,1.1898;4.8546,5.3878,.4036;-2.2337,1.0173,-1.0837;-2.5911,-.1216,-.1591;-3.4002,1.8423,-1.406;-2.0885,-1.387,-.4239;-3.3628,.1098,.9726;-2.3508,-2.4276,.4595;-3.6326,-.9395,1.835;-3.1249,-2.205,1.5902;-.7605,-3.931,-.441;-.7877,-4.9315,-1.4002;.4134,-3.2386,-.1726;.3716,-5.2432,-2.0943;1.5609,-3.5513,-.8831;1.5472,-4.5521,-1.8441;2.6687,1.7354,-.5822;.3246,3.3763,.5663;1.9148,-.1558,.7167;2.7913,.2217,2.195;1.0402,.0556,2.2339;2.763,2.5754,3.1687;1.721,3.7982,2.4593;1.0143,2.4398,3.3362;2.4546,4.6078,-.4173;5.3339,3.2977,2.2044;4.5764,2.0218,1.2496;6.008,2.8566,.6508;5.7782,5.3388,-.1784;4.1937,6.1084,-.0762;5.1271,5.7822,1.3858;-1.8309,.6246,-2.0226;-1.4815,-1.5518,-1.3045;-3.7598,1.0961,1.176;-4.2397,-.7713,2.7143;-3.3276,-3.0251,2.2663;-1.7115,-5.461,-1.5934;.4333,-2.4582,.5773;.3497,-6.0258,-2.8409;2.4732,-3.0067,-.6793;2.4474,-4.7918,-2.3932;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.300636"
                        y3="1.897158"
                        z3="-0.465195"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37474"
                        y3="0.546702"
                        z3="-1.081347"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.912917"
                        y3="-3.697481"
                        z3="0.257608"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.323935"
                        y3="2.471386"
                        z3="-1.669242"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.754578"
                        y3="1.90832"
                        z3="1.389811"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.30577"
                        y3="2.480466"
                        z3="0.122382"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.811884"
                        y3="2.439936"
                        z3="0.3171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.875829"
                        y3="0.424042"
                        z3="1.635681"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.813525"
                        y3="2.731167"
                        z3="2.653405"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.994086"
                        y3="3.796531"
                        z3="0.062788"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.009131"
                        y3="1.516989"
                        z3="-0.485501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.222024"
                        y3="4.03479"
                        z3="0.525113"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.066896"
                        y3="2.991311"
                        z3="1.189811"/>
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                        id="a14"
                        x3="4.854635"
                        y3="5.387781"
                        z3="0.403644"/>
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                        id="a15"
                        x3="-2.233723"
                        y3="1.01727"
                        z3="-1.083733"/>
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                        id="a16"
                        x3="-2.591142"
                        y3="-0.121617"
                        z3="-0.15911"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.400152"
                        y3="1.842269"
                        z3="-1.406024"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.088459"
                        y3="-1.387005"
                        z3="-0.423913"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.362831"
                        y3="0.109808"
                        z3="0.972561"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.350752"
                        y3="-2.427625"
                        z3="0.459547"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.632601"
                        y3="-0.939537"
                        z3="1.835029"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.12489"
                        y3="-2.204997"
                        z3="1.590242"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.760539"
                        y3="-3.931005"
                        z3="-0.441002"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.787743"
                        y3="-4.931504"
                        z3="-1.400197"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.413414"
                        y3="-3.238575"
                        z3="-0.172625"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.371603"
                        y3="-5.243186"
                        z3="-2.094279"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.560922"
                        y3="-3.551346"
                        z3="-0.883132"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.547158"
                        y3="-4.552109"
                        z3="-1.844051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.668656"
                        y3="1.735444"
                        z3="-0.582179"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.324599"
                        y3="3.376307"
                        z3="0.56632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.914775"
                        y3="-0.1558"
                        z3="0.716665"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.791336"
                        y3="0.22172"
                        z3="2.195009"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0402"
                        y3="0.055563"
                        z3="2.233916"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.762976"
                        y3="2.575449"
                        z3="3.168729"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.72099"
                        y3="3.798161"
                        z3="2.459323"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.014301"
                        y3="2.439792"
                        z3="3.336212"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.454593"
                        y3="4.607824"
                        z3="-0.417317"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.333942"
                        y3="3.297706"
                        z3="2.204427"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.576434"
                        y3="2.02184"
                        z3="1.249603"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.008011"
                        y3="2.856635"
                        z3="0.650767"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.778156"
                        y3="5.338837"
                        z3="-0.178371"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.193725"
                        y3="6.1084"
                        z3="-0.076161"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.127145"
                        y3="5.782154"
                        z3="1.385765"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.830863"
                        y3="0.624567"
                        z3="-2.022597"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.48149"
                        y3="-1.551758"
                        z3="-1.304546"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.759751"
                        y3="1.096087"
                        z3="1.176004"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.239676"
                        y3="-0.77131"
                        z3="2.714301"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.32755"
                        y3="-3.025142"
                        z3="2.266346"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.711463"
                        y3="-5.460997"
                        z3="-1.593375"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.433297"
                        y3="-2.45821"
                        z3="0.57729"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.349747"
                        y3="-6.025845"
                        z3="-2.840935"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.47316"
                        y3="-3.006732"
                        z3="-0.679349"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.447396"
                        y3="-4.791758"
                        z3="-2.393154"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.3006,1.8972,-.4652;.3747,.5467,-1.0813;-1.9129,-3.6975,.2576;-4.3239,2.4714,-1.6692;1.7546,1.9083,1.3898;2.3058,2.4805,.1224;.8119,2.4399,.3171;1.8758,.424,1.6357;1.8135,2.7312,2.6534;2.9941,3.7965,.0628;-.0091,1.517,-.4855;4.222,4.0348,.5251;5.0669,2.9913,1.1898;4.8546,5.3878,.4036;-2.2337,1.0173,-1.0837;-2.5911,-.1216,-.1591;-3.4002,1.8423,-1.406;-2.0885,-1.387,-.4239;-3.3628,.1098,.9726;-2.3508,-2.4276,.4595;-3.6326,-.9395,1.835;-3.1249,-2.205,1.5902;-.7605,-3.931,-.441;-.7877,-4.9315,-1.4002;.4134,-3.2386,-.1726;.3716,-5.2432,-2.0943;1.5609,-3.5513,-.8831;1.5472,-4.5521,-1.8441;2.6687,1.7354,-.5822;.3246,3.3763,.5663;1.9148,-.1558,.7167;2.7913,.2217,2.195;1.0402,.0556,2.2339;2.763,2.5754,3.1687;1.721,3.7982,2.4593;1.0143,2.4398,3.3362;2.4546,4.6078,-.4173;5.3339,3.2977,2.2044;4.5764,2.0218,1.2496;6.008,2.8566,.6508;5.7782,5.3388,-.1784;4.1937,6.1084,-.0762;5.1271,5.7822,1.3858;-1.8309,.6246,-2.0226;-1.4815,-1.5518,-1.3045;-3.7598,1.0961,1.176;-4.2397,-.7713,2.7143;-3.3276,-3.0251,2.2663;-1.7115,-5.461,-1.5934;.4333,-2.4582,.5773;.3497,-6.0258,-2.8409;2.4732,-3.0067,-.6793;2.4474,-4.7918,-2.3932;</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">-1210.08255168</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2504.45755595</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3714.54010763</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6619.78505181</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2905.24494418</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2414.86058963</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1204.77803795</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00440290</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.000018127156</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">100.000018127156</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">200.000036254311</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.591362705204</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1218"
                            units="nonsi:electronvolt">-525.1616 -524.6850 -523.2704 -392.6616 -283.5784 -282.8956 -281.8169 -281.5918 -280.8794 -280.6604 -280.6080 -280.3083 -280.2078 -280.1563 -280.1236 -280.0629 -280.0271 -280.0257 -279.9631 -279.9591 -279.8949 -279.8557 -279.7892 -279.6143 -279.5820 -279.5734 -279.5662 -279.5590 -34.0729 -33.0999 -31.4795 -28.1662 -27.7236 -27.2787 -26.7698 -25.5311 -25.3898 -24.2612 -23.8415 -23.7765 -23.5176 -23.1010 -22.4015 -22.2036 -22.1404 -20.9696 -20.7609 -20.1047 -19.7970 -19.4053 -18.8060 -18.4587 -18.1018 -17.7034 -17.3247 -17.1503 -16.7260 -16.4179 -16.3293 -16.0408 -15.9544 -15.7264 -15.6790 -15.3812 -15.2108 -14.9890 -14.9134 -14.6863 -14.4767 -14.4250 -14.3465 -14.0289 -13.9483 -13.8274 -13.6527 -13.4110 -13.3366 -13.2058 -13.1751 -12.9539 -12.8841 -12.8047 -12.7865 -12.7280 -12.6194 -12.4021 -12.3383 -12.1187 -12.1069 -11.8680 -11.7675 -11.3520 -10.7754 -10.6185 -10.4758 -9.7744 -9.5345 -9.4603 -9.0029 -8.5491 0.9076 1.3395 1.6427 1.8781 1.9515 2.1913 2.7199 2.7545 3.0273 3.1536 3.5032 3.6627 3.7609 3.8514 4.0369 4.0643 4.1803 4.3618 4.4981 4.6194 4.7337 4.7827 4.8843 4.9281 5.1351 5.1695 5.2707 5.3898 5.5461 5.5925 5.7204 5.8615 5.9604 5.9721 6.0094 6.0990 6.2145 6.3074 6.4328 6.6082 6.6685 6.8115 6.8618 7.0706 7.1259 7.2343 7.4340 7.5652 7.6042 7.6961 7.7506 7.8104 7.9359 8.0247 8.1009 8.1848 8.2123 8.2926 8.4550 8.4828 8.6061 8.6292 8.8183 9.0071 9.1294 9.2060 9.2249 9.3302 9.4510 9.5172 9.6311 9.8733 9.9281 9.9457 10.2663 10.3037 10.3978 10.5197 10.6863 10.7881 10.8652 10.9052 10.9885 11.0553 11.1357 11.2070 11.3616 11.4631 11.5783 11.7330 11.7531 11.8197 11.9324 11.9396 12.1695 12.2256 12.4283 12.4872 12.5478 12.6092 12.7260 12.8053 12.8493 12.9469 13.0219 13.0674 13.2093 13.2402 13.3546 13.4480 13.5970 13.6468 13.7103 13.7294 13.8298 13.8713 14.0105 14.1400 14.1660 14.3681 14.4548 14.4894 14.5580 14.6176 14.7198 14.7340 14.8156 14.9154 14.9487 15.0378 15.0740 15.1727 15.2376 15.4240 15.4675 15.5646 15.6331 15.6836 15.7259 15.8732 15.9571 16.0203 16.2033 16.3602 16.3666 16.3842 16.6352 16.7423 16.7965 16.8550 16.9602 17.0213 17.2053 17.2688 17.3929 17.5736 17.6570 17.8803 17.9480 18.0052 18.2480 18.3426 18.6761 18.7312 18.7674 18.8981 19.1068 19.2241 19.2575 19.4493 19.5345 19.6887 19.7227 19.8671 20.1366 20.2001 20.3382 20.4436 20.4882 20.6536 20.7249 20.7826 21.0432 21.1059 21.1813 21.3871 21.5692 21.5983 21.6648 21.7700 21.8704 22.0764 22.2146 22.4368 22.5825 22.7721 22.8792 23.0445 23.1954 23.2793 23.3698 23.5237 23.6612 23.8131 23.9360 24.0968 24.2041 24.2629 24.5087 24.5821 24.7597 24.8193 24.9006 24.9850 25.1675 25.3484 25.6127 25.6842 25.8187 25.8994 26.0377 26.2611 26.3416 26.6233 26.7303 26.9042 27.0414 27.1340 27.2982 27.4902 27.5617 27.5855 27.7160 27.8465 27.9082 28.0570 28.1598 28.2058 28.2820 28.5084 28.5327 28.7889 28.9428 29.0476 29.1160 29.2250 29.2857 29.4239 29.4964 29.6165 29.6423 29.7947 29.8256 29.9774 30.0850 30.3737 30.4213 30.6922 30.7759 30.9009 31.0990 31.1925 31.3379 31.4202 31.5283 31.6288 31.7708 32.0423 32.1688 32.2913 32.4862 32.5987 32.6381 32.7533 32.8718 32.8971 32.9726 33.1705 33.2613 33.4689 33.6696 33.7282 33.7966 34.0689 34.1531 34.3072 34.3447 34.6103 34.8040 34.8650 35.0499 35.2013 35.2732 35.3706 35.6087 35.6546 35.7031 35.8252 36.0211 36.1380 36.1985 36.2984 36.4968 36.6009 36.7054 36.9081 36.9727 37.0245 37.1788 37.2754 37.4366 37.6062 37.7140 37.8118 37.9356 37.9594 38.0179 38.2278 38.3249 38.3412 38.5920 38.6077 38.7054 38.8959 38.9178 39.0479 39.0837 39.2682 39.3710 39.5132 39.6345 39.6763 39.8834 40.0191 40.0427 40.2027 40.4604 40.6208 40.7776 40.8791 40.9676 41.0825 41.1893 41.3169 41.4428 41.5915 41.6316 41.8058 41.8770 41.9870 42.1487 42.2087 42.2633 42.3787 42.4890 42.6331 42.8112 42.8691 43.0641 43.1360 43.2168 43.3382 43.3909 43.5227 43.7074 43.8621 44.0252 44.1447 44.3863 44.4551 44.5327 44.6003 44.6962 44.7627 45.1081 45.1996 45.3746 45.4924 45.6222 45.7803 45.8130 45.8321 45.9737 46.2002 46.3272 46.3849 46.4329 46.6072 46.8650 47.0038 47.0913 47.2756 47.4159 47.5951 47.7245 47.9802 48.1317 48.3571 48.4702 48.6433 48.7082 48.7895 48.9372 48.9574 49.0973 49.3294 49.4669 49.6193 50.1011 50.1752 50.3873 50.4363 50.5212 51.0412 51.2327 51.3235 51.6540 51.7649 51.8572 52.1890 52.3760 52.6727 52.8277 53.1266 53.3469 53.6285 53.6708 54.0678 54.2068 54.5828 54.7767 54.8687 55.0799 55.4677 55.7956 55.8830 55.9995 56.2156 56.3387 56.4170 56.5946 56.8564 56.9905 57.2109 57.5824 57.6385 57.7234 58.1801 58.1991 58.3579 58.8202 58.9401 59.3152 59.4439 59.4888 59.6400 59.9158 60.1406 60.2591 60.5516 61.0669 61.1765 61.4780 61.5379 61.7664 61.9735 62.4075 62.7289 62.8786 63.2030 63.3395 63.6096 63.7828 63.8430 64.1602 64.3676 64.8781 65.0935 65.2027 65.4544 65.7783 65.8869 66.0900 66.2896 66.4375 66.7775 66.8961 67.0635 67.2909 67.6740 67.7904 67.9242 68.0609 68.1922 68.3765 68.7748 69.0233 69.0758 69.4154 69.5609 69.8388 69.9865 70.1621 70.3607 70.8576 71.3756 71.5237 71.8101 71.8975 72.0468 72.2960 72.6179 72.6400 72.7612 73.0036 73.2856 73.5027 73.7546 73.8949 73.9722 74.1716 74.4433 74.5201 74.6504 74.9210 75.0087 75.3341 75.4130 75.6128 75.8550 75.9845 76.0954 76.2939 76.4764 76.5945 76.8349 76.9319 77.1515 77.1924 77.3565 77.5003 77.5762 77.7488 77.8765 78.1120 78.2733 78.4193 78.4922 78.6388 78.7031 78.7653 78.8402 79.0442 79.1813 79.2282 79.3142 79.4853 79.6628 79.6982 79.8067 79.8191 80.0191 80.0615 80.2734 80.3881 80.6373 80.6712 80.8151 81.0965 81.2736 81.4252 81.4559 81.6672 81.7978 81.9994 82.0317 82.2110 82.3641 82.3686 82.4302 82.6011 82.6967 82.8787 82.9254 82.9744 83.1227 83.1661 83.3169 83.5479 83.6536 83.7037 83.8471 84.0644 84.2981 84.4246 84.4808 84.5545 84.6622 84.7575 84.8652 85.0428 85.2022 85.2848 85.3625 85.3878 85.5325 85.5679 85.6817 85.8123 85.9001 86.0828 86.2538 86.2665 86.3827 86.4778 86.5767 86.6931 86.7925 86.8701 87.0360 87.1848 87.3809 87.4110 87.7080 87.7852 87.8638 87.9701 88.0655 88.1913 88.3039 88.3843 88.5786 88.6668 88.9333 88.9934 89.0943 89.1588 89.2902 89.4193 89.4731 89.5528 89.7684 89.9481 89.9808 90.0837 90.4160 90.5650 90.7438 90.8394 90.9117 91.1243 91.2403 91.3498 91.5704 91.6344 91.8784 91.9708 92.1297 92.2043 92.3491 92.4505 92.5134 92.5999 92.6121 92.7866 92.8878 92.9694 93.0815 93.1255 93.2844 93.3848 93.5042 93.6037 93.7071 93.7706 93.8414 93.8836 94.1183 94.2055 94.2843 94.3808 94.5438 94.6655 94.7973 94.8778 95.1543 95.2789 95.3784 95.4446 95.6009 95.7331 95.8429 95.9110 96.1859 96.2897 96.3827 96.6891 96.7506 96.7824 96.9774 97.0707 97.1964 97.2373 97.4291 97.4696 97.5519 97.6708 97.8076 97.9954 98.1908 98.2443 98.3481 98.5009 98.6117 98.6407 98.6910 98.8419 98.9167 99.1384 99.1656 99.3762 99.4781 99.6696 99.7652 99.8315 100.1400 100.3097 100.4864 100.6812 100.9085 101.0962 101.1357 101.4157 101.4473 101.7632 101.9415 102.0855 102.1703 102.2008 102.4927 102.5450 102.6671 102.9905 103.1034 103.4585 103.6251 103.7807 103.9723 104.2014 104.3876 104.6013 104.7365 104.7944 104.8580 105.1573 105.2766 105.3502 105.5159 105.5256 105.7770 105.8449 105.9319 105.9735 106.1562 106.1898 106.3445 106.5175 106.5962 106.8211 106.9010 106.9493 107.1963 107.2890 107.3741 107.5167 107.7819 107.8962 107.9414 108.0547 108.1995 108.2948 108.6469 108.8632 108.9609 109.1251 109.1940 109.2297 109.3723 109.4730 109.6743 109.8402 110.0092 110.1532 110.2628 110.3242 110.4767 110.6161 110.7262 110.8515 110.9576 111.1053 111.3178 111.4786 111.7465 111.8716 112.0766 112.2436 112.4322 112.6385 112.7446 112.7686 112.9322 113.1475 113.3688 113.5358 113.6215 113.7354 113.8946 114.1024 114.3872 114.4638 114.5433 114.6838 114.7422 114.8083 114.9612 115.1160 115.3615 115.5504 115.7381 115.8519 116.0317 116.1387 116.2435 116.2741 116.3229 116.5208 116.6502 116.7771 116.9759 117.0330 117.1200 117.2153 117.2540 117.5337 117.5912 117.8699 117.9633 118.0756 118.2170 118.2689 118.3196 118.4864 118.5955 118.7564 118.8887 119.0061 119.0739 119.1204 119.3684 119.4166 119.5905 119.8353 119.9419 120.1134 120.1951 120.3934 120.4112 120.5040 120.9050 120.9547 120.9793 121.2160 121.3561 121.4679 121.8116 122.0323 122.2609 122.5708 122.7965 122.8974 123.1027 123.3775 123.4686 123.6300 123.9670 124.2965 124.4142 124.8898 125.0612 125.1624 125.4547 125.5772 125.7864 126.0220 126.1539 126.4482 126.7689 127.0083 127.1558 127.5630 127.6792 127.9975 128.1352 128.2796 128.4729 128.6681 128.7188 128.9180 129.0886 129.3223 129.4217 129.7612 129.8184 129.8657 130.0511 130.1356 130.3349 130.4337 130.7678 130.7932 130.8353 131.0005 131.1092 131.3541 131.5466 131.6486 131.8961 132.0128 132.2142 132.4707 132.6810 132.8717 133.0248 133.2516 133.4775 133.6546 133.8681 134.0914 134.3110 134.7148 134.8152 134.9641 135.1227 135.4186 135.5214 135.8039 136.1722 136.6013 136.7878 137.3166 137.6434 137.9446 138.1293 138.3593 138.5804 138.7832 138.9197 139.2054 139.3144 139.6544 139.8458 140.0289 141.0200 141.0852 141.1474 141.2807 141.5203 141.6731 142.1274 142.3482 142.6733 142.8557 143.4622 144.1010 144.1615 144.2115 144.2598 144.3934 144.4517 144.5343 144.8171 144.9594 145.0599 145.2501 145.3189 145.5195 145.6799 145.7785 145.8599 146.1476 146.6163 146.6518 147.1026 147.4369 147.5298 147.6405 147.7827 147.9998 148.0382 148.2600 148.4161 148.6058 148.7240 149.0639 149.1863 149.3067 149.4444 149.7625 149.8947 149.9897 150.1942 150.4069 150.6281 151.0758 151.3671 151.5382 151.6615 152.2671 152.3251 152.5010 152.8367 152.9365 153.6228 154.1528 154.2884 154.5237 154.8656 154.9897 155.6475 155.6973 155.9950 156.3260 156.4601 156.9494 157.0870 157.2027 157.4149 157.5238 157.8733 158.1066 158.7035 158.9003 159.0493 159.5927 159.8851 160.0163 160.1653 160.5159 160.7037 160.9781 161.8839 162.0004 162.3388 162.8200 163.1949 164.4891 164.7559 165.7809 167.3984 168.2329 168.8083 170.2379 172.1385 172.7016 172.8584 172.9747 174.5126 175.8031 177.5323 178.8954 179.2989 181.1308 182.5737 185.5131 186.3374 186.8823 187.4263 189.4996 189.9588 192.1969 192.5017 193.7243 195.4162 196.9083 199.0720 202.2290 205.0226 206.5920 206.7756 618.3728 620.3727 621.4415 626.7842 630.0446 631.0488 631.8902 632.5833 634.2428 634.3777 635.3783 636.7634 636.9058 637.5907 638.4931 642.0430 642.6989 643.2927 644.5827 648.0700 650.4830 651.3707 657.2652 658.2532 876.8096 1200.7156 1212.9033 1215.1273</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N 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="53">-0.255356 -0.387806 -0.296713 -0.003682 0.068174 -0.023219 -0.094342 -0.271367 -0.249590 -0.198031 0.357967 -0.017382 -0.247598 -0.208974 0.317977 0.002566 -0.260814 -0.151042 -0.181586 0.239194 -0.092340 -0.201080 0.240107 -0.202500 -0.155653 -0.096203 -0.102372 -0.138976 0.110522 0.088166 0.085669 0.087096 0.099557 0.085015 0.087316 0.100839 0.092502 0.090065 0.082976 0.099862 0.087439 0.081358 0.084720 0.117387 0.127997 0.121584 0.128458 0.128345 0.125933 0.125804 0.125902 0.120507 0.125623</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N 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="53">8.2554 8.3878 8.2967 7.0037 5.9318 6.0232 6.0943 6.2714 6.2496 6.1980 5.6420 6.0174 6.2476 6.2090 5.6820 5.9974 6.2608 6.1510 6.1816 5.7608 6.0923 6.2011 5.7599 6.2025 6.1557 6.0962 6.1024 6.1390 0.8895 0.9118 0.9143 0.9129 0.9004 0.9150 0.9127 0.8992 0.9075 0.9099 0.9170 0.9001 0.9126 0.9186 0.9153 0.8826 0.8720 0.8784 0.8715 0.8717 0.8741 0.8742 0.8741 0.8795 0.8744</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">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="53">-0.2554 -0.3878 -0.2967 -0.0037 0.0682 -0.0232 -0.0943 -0.2714 -0.2496 -0.1980 0.3580 -0.0174 -0.2476 -0.2090 0.3180 0.0026 -0.2608 -0.1510 -0.1816 0.2392 -0.0923 -0.2011 0.2401 -0.2025 -0.1557 -0.0962 -0.1024 -0.1390 0.1105 0.0882 0.0857 0.0871 0.0996 0.0850 0.0873 0.1008 0.0925 0.0901 0.0830 0.0999 0.0874 0.0814 0.0847 0.1174 0.1280 0.1216 0.1285 0.1283 0.1259 0.1258 0.1259 0.1205 0.1256</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1345 2.1111 2.1207 3.1203 3.7276 3.8164 3.8453 3.9096 3.9070 3.8699 4.2247 3.7380 3.9360 3.9377 3.8371 3.6585 4.0255 3.9089 4.0427 3.8628 3.9420 4.0394 3.8297 4.0357 3.9569 3.9343 3.9565 3.9674 1.0223 1.0333 1.0192 1.0060 0.9995 1.0018 1.0071 1.0058 1.0132 0.9985 1.0089 1.0047 0.9985 1.0105 0.9990 1.0193 1.0204 1.0161 0.9997 1.0123 1.0135 0.9999 0.9990 1.0018 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1345 2.1111 2.1207 3.1203 3.7276 3.8164 3.8453 3.9096 3.9070 3.8699 4.2247 3.7380 3.9360 3.9377 3.8371 3.6585 4.0255 3.9089 4.0427 3.8628 3.9420 4.0394 3.8297 4.0357 3.9569 3.9343 3.9565 3.9674 1.0223 1.0333 1.0192 1.0060 0.9995 1.0018 1.0071 1.0058 1.0132 0.9985 1.0089 1.0047 0.9985 1.0105 0.9990 1.0193 1.0204 1.0161 0.9997 1.0123 1.0135 0.9999 0.9990 1.0018 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="55">1.1435 0.8818 1.9273 1.0075 0.9350 3.0632 0.9383 0.8478 0.9512 0.9355 0.9337 0.9502 0.9994 1.0410 1.0191 0.9906 0.9897 0.9935 0.9909 0.9928 0.9918 1.8621 0.9990 0.9537 0.9680 0.9905 1.0012 0.9841 0.9826 0.9976 0.9838 0.9111 0.9154 1.0039 1.3415 1.4067 1.3827 0.9503 1.4560 0.9598 1.4194 1.4414 0.9765 0.9698 1.4242 1.3872 1.4376 0.9703 1.4356 0.9591 1.4289 0.9739 1.4383 0.9703 0.9773</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 10 0 14 1 10 2 19 2 22 3 16 4 5 4 6 4 7 4 8 5 6 5 9 5 28 6 10 6 29 7 30 7 31 7 32 8 33 8 34 8 35 9 11 9 36 11 12 11 13 12 37 12 38 12 39 13 40 13 41 13 42 14 15 14 16 14 43 15 17 15 18 17 19 17 44 18 20 18 45 19 21 20 21 20 46 21 47 22 23 22 24 23 25 23 48 24 26 24 49 25 27 25 50 26 27 26 51 27 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027465591</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1210.110017268823</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">35.05370 -33.36380 1.68990 16.82720 -17.08308 -0.25588 13.61066 -12.69177 0.91889</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.94052</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.93240</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
