<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="54">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.014929"
                        y3="0.899248"
                        z3="-2.676233"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.671135"
                        y3="-0.806746"
                        z3="0.358571"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.979782"
                        y3="-1.661964"
                        z3="1.946709"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.794759"
                        y3="-0.438424"
                        z3="1.292771"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.66432"
                        y3="-4.003246"
                        z3="-0.699019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.762132"
                        y3="1.20283"
                        z3="-0.245205"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.990891"
                        y3="1.863097"
                        z3="0.84453"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.537705"
                        y3="0.457535"
                        z3="1.063951"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.164015"
                        y3="0.754082"
                        z3="-1.54275"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.651846"
                        y3="-0.420249"
                        z3="-2.27227"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.512277"
                        y3="2.143525"
                        z3="0.721317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.710472"
                        y3="2.931892"
                        z3="1.636177"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.729052"
                        y3="-0.763465"
                        z3="1.182521"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73638"
                        y3="-1.131285"
                        z3="-3.230973"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.762188"
                        y3="-1.270384"
                        z3="-1.713923"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.750401"
                        y3="-1.8781"
                        z3="0.523128"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.574501"
                        y3="-1.425362"
                        z3="-0.033659"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.263531"
                        y3="-3.06967"
                        z3="-0.162893"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.598916"
                        y3="-1.133963"
                        z3="0.855313"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.74921"
                        y3="-1.223427"
                        z3="-1.397662"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.808198"
                        y3="-0.649378"
                        z3="0.375746"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.961048"
                        y3="-0.736993"
                        z3="-1.862046"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.996549"
                        y3="-0.447639"
                        z3="-0.985373"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.627312"
                        y3="0.642701"
                        z3="1.16405"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.977201"
                        y3="0.438084"
                        z3="1.40925"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.142812"
                        y3="1.909788"
                        z3="0.861231"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.851225"
                        y3="1.514736"
                        z3="1.351365"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.030088"
                        y3="2.974425"
                        z3="0.79687"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.384326"
                        y3="2.784209"
                        z3="1.039751"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.78907"
                        y3="1.5377"
                        z3="-0.354288"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.404463"
                        y3="0.401718"
                        z3="1.711972"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.135463"
                        y3="1.060944"
                        z3="-1.726778"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.030965"
                        y3="2.091173"
                        z3="1.699627"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.971557"
                        y3="1.47895"
                        z3="0.054112"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.373129"
                        y3="3.158707"
                        z3="0.344508"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.292578"
                        y3="3.022003"
                        z3="2.640858"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.776011"
                        y3="2.721172"
                        z3="1.73626"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.60852"
                        y3="3.902181"
                        z3="1.146134"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.30179"
                        y3="-2.017121"
                        z3="-2.76732"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.922037"
                        y3="-0.488727"
                        z3="-3.568857"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.290022"
                        y3="-1.464893"
                        z3="-4.11194"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.348895"
                        y3="-2.104905"
                        z3="-1.144618"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.361122"
                        y3="-1.695419"
                        z3="-2.522494"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.432587"
                        y3="-0.715642"
                        z3="-1.058248"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.637217"
                        y3="-2.138797"
                        z3="1.579255"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.463807"
                        y3="-1.281086"
                        z3="1.920391"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.046964"
                        y3="-1.44432"
                        z3="-2.097581"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.107614"
                        y3="-0.583875"
                        z3="-2.923106"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.940271"
                        y3="-0.078225"
                        z3="-1.366554"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.338232"
                        y3="-0.554789"
                        z3="1.647613"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.086737"
                        y3="2.072322"
                        z3="0.683086"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.904296"
                        y3="1.354171"
                        z3="1.543946"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.654253"
                        y3="3.962051"
                        z3="0.561464"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.069386"
                        y3="3.620446"
                        z3="0.990203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C24H25NO4">
                  <atomArray count="24 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-4.0149,.8992,-2.6762;-1.6711,-.8067,.3586;-2.9798,-1.662,1.9467;3.7948,-.4384,1.2928;-1.6643,-4.0032,-.699;-3.7621,1.2028,-.2452;-2.9909,1.8631,.8445;-3.5377,.4575,1.064;-3.164,.7541,-1.5428;-3.6518,-.4202,-2.2723;-1.5123,2.1435,.7213;-3.7105,2.9319,1.6362;-2.7291,-.7635,1.1825;-2.7364,-1.1313,-3.231;-4.7622,-1.2704,-1.7139;-.7504,-1.8781,.5231;.5745,-1.4254,-.0337;-1.2635,-3.0697,-.1629;1.5989,-1.134,.8553;.7492,-1.2234,-1.3977;2.8082,-.6494,.3757;1.961,-.737,-1.862;2.9965,-.4476,-.9854;4.6273,.6427,1.1641;5.9772,.4381,1.4092;4.1428,1.9098,.8612;6.8512,1.5147,1.3514;5.0301,2.9744,.7969;6.3843,2.7842,1.0398;-4.7891,1.5377,-.3543;-4.4045,.4017,1.712;-2.1355,1.0609,-1.7268;-1.031,2.0912,1.6996;-.9716,1.4789,.0541;-1.3731,3.1587,.3445;-3.2926,3.022,2.6409;-4.776,2.7212,1.7363;-3.6085,3.9022,1.1461;-2.3018,-2.0171,-2.7673;-1.922,-.4887,-3.5689;-3.29,-1.4649,-4.1119;-4.3489,-2.1049,-1.1446;-5.3611,-1.6954,-2.5225;-5.4326,-.7156,-1.0582;-.6372,-2.1388,1.5793;1.4638,-1.2811,1.9204;-.047,-1.4443,-2.0976;2.1076,-.5839,-2.9231;3.9403,-.0782,-1.3666;6.3382,-.5548,1.6476;3.0867,2.0723,.6831;7.9043,1.3542,1.5439;4.6543,3.9621,.5615;7.0694,3.6204,.9902;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1696</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1249</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2717.9182051289 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.978e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.525 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">0.475 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.017 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="-4.01492865"
                                 y3="0.89924812"
                                 z3="-2.67623337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.67113498"
                                 y3="-0.80674569"
                                 z3="0.35857129">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.9797819"
                                 y3="-1.66196375"
                                 z3="1.94670879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.79475875"
                                 y3="-0.43842443"
                                 z3="1.2927711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.66432034"
                                 y3="-4.00324643"
                                 z3="-0.69901872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.76213213"
                                 y3="1.20282966"
                                 z3="-0.24520517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.99089108"
                                 y3="1.86309704"
                                 z3="0.84453041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.53770473"
                                 y3="0.45753454"
                                 z3="1.06395135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.16401463"
                                 y3="0.75408158"
                                 z3="-1.54274969">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.65184649"
                                 y3="-0.420249"
                                 z3="-2.27227027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.51227651"
                                 y3="2.14352545"
                                 z3="0.72131701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.71047157"
                                 y3="2.93189216"
                                 z3="1.63617719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.72905229"
                                 y3="-0.76346541"
                                 z3="1.18252114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.73638038"
                                 y3="-1.13128459"
                                 z3="-3.23097275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.76218838"
                                 y3="-1.27038364"
                                 z3="-1.71392349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.75040064"
                                 y3="-1.87810001"
                                 z3="0.52312793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.57450126"
                                 y3="-1.42536181"
                                 z3="-0.03365888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.26353142"
                                 y3="-3.06967027"
                                 z3="-0.16289257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.59891637"
                                 y3="-1.13396274"
                                 z3="0.85531284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.74921023"
                                 y3="-1.22342703"
                                 z3="-1.39766155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.80819751"
                                 y3="-0.64937786"
                                 z3="0.37574578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.96104835"
                                 y3="-0.73699279"
                                 z3="-1.86204586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.9965488"
                                 y3="-0.44763873"
                                 z3="-0.98537294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.62731163"
                                 y3="0.64270075"
                                 z3="1.1640501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.97720054"
                                 y3="0.43808402"
                                 z3="1.40924956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.14281159"
                                 y3="1.90978779"
                                 z3="0.86123144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.85122483"
                                 y3="1.51473647"
                                 z3="1.35136515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.03008843"
                                 y3="2.97442499"
                                 z3="0.79687018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.38432626"
                                 y3="2.78420861"
                                 z3="1.03975113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.78907002"
                                 y3="1.53770009"
                                 z3="-0.35428849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.404463"
                                 y3="0.40171764"
                                 z3="1.71197222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.13546316"
                                 y3="1.06094449"
                                 z3="-1.72677806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.03096516"
                                 y3="2.09117341"
                                 z3="1.69962745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.97155708"
                                 y3="1.4789501"
                                 z3="0.05411198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.37312862"
                                 y3="3.15870699"
                                 z3="0.34450763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.29257772"
                                 y3="3.02200283"
                                 z3="2.64085797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.77601107"
                                 y3="2.72117159"
                                 z3="1.73626041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.60852007"
                                 y3="3.90218131"
                                 z3="1.14613397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.3017904"
                                 y3="-2.01712149"
                                 z3="-2.76732048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.92203653"
                                 y3="-0.48872712"
                                 z3="-3.56885684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.29002152"
                                 y3="-1.46489309"
                                 z3="-4.11193978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.34889504"
                                 y3="-2.10490486"
                                 z3="-1.14461818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.36112198"
                                 y3="-1.69541932"
                                 z3="-2.52249355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.43258702"
                                 y3="-0.71564239"
                                 z3="-1.05824827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.63721678"
                                 y3="-2.13879658"
                                 z3="1.57925516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.46380733"
                                 y3="-1.28108628"
                                 z3="1.92039147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.04696396"
                                 y3="-1.44432"
                                 z3="-2.0975806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.10761385"
                                 y3="-0.58387491"
                                 z3="-2.9231057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.94027145"
                                 y3="-0.07822461"
                                 z3="-1.3665542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.33823248"
                                 y3="-0.55478871"
                                 z3="1.64761315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.08673694"
                                 y3="2.07232207"
                                 z3="0.68308582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.90429595"
                                 y3="1.35417114"
                                 z3="1.54394552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.65425335"
                                 y3="3.96205138"
                                 z3="0.56146431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.06938562"
                                 y3="3.62044628"
                                 z3="0.99020297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO4">
                           <atomArray count="24 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.2610999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-4.0149,.8992,-2.6762;-1.6711,-.8067,.3586;-2.9798,-1.662,1.9467;3.7948,-.4384,1.2928;-1.6643,-4.0032,-.699;-3.7621,1.2028,-.2452;-2.9909,1.8631,.8445;-3.5377,.4575,1.064;-3.164,.7541,-1.5427;-3.6518,-.4202,-2.2723;-1.5123,2.1435,.7213;-3.7105,2.9319,1.6362;-2.7291,-.7635,1.1825;-2.7364,-1.1313,-3.231;-4.7622,-1.2704,-1.7139;-.7504,-1.8781,.5231;.5745,-1.4254,-.0337;-1.2635,-3.0697,-.1629;1.5989,-1.134,.8553;.7492,-1.2234,-1.3977;2.8082,-.6494,.3757;1.961,-.737,-1.862;2.9965,-.4476,-.9854;4.6273,.6427,1.1641;5.9772,.4381,1.4092;4.1428,1.9098,.8612;6.8512,1.5147,1.3514;5.0301,2.9744,.7969;6.3843,2.7842,1.0398;-4.7891,1.5377,-.3543;-4.4045,.4017,1.712;-2.1355,1.0609,-1.7268;-1.031,2.0912,1.6996;-.9716,1.479,.0541;-1.3731,3.1587,.3445;-3.2926,3.022,2.6409;-4.776,2.7212,1.7363;-3.6085,3.9022,1.1461;-2.3018,-2.0171,-2.7673;-1.922,-.4887,-3.5689;-3.29,-1.4649,-4.1119;-4.3489,-2.1049,-1.1446;-5.3611,-1.6954,-2.5225;-5.4326,-.7156,-1.0582;-.6372,-2.1388,1.5793;1.4638,-1.2811,1.9204;-.047,-1.4443,-2.0976;2.1076,-.5839,-2.9231;3.9403,-.0782,-1.3666;6.3382,-.5548,1.6476;3.0867,2.0723,.6831;7.9043,1.3542,1.5439;4.6543,3.9621,.5615;7.0694,3.6204,.9902;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</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="-4.014929"
                        y3="0.899248"
                        z3="-2.676233"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.671135"
                        y3="-0.806746"
                        z3="0.358571"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.979782"
                        y3="-1.661964"
                        z3="1.946709"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.794759"
                        y3="-0.438424"
                        z3="1.292771"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.66432"
                        y3="-4.003246"
                        z3="-0.699019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.762132"
                        y3="1.20283"
                        z3="-0.245205"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.990891"
                        y3="1.863097"
                        z3="0.84453"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.537705"
                        y3="0.457535"
                        z3="1.063951"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.164015"
                        y3="0.754082"
                        z3="-1.54275"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.651846"
                        y3="-0.420249"
                        z3="-2.27227"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.512277"
                        y3="2.143525"
                        z3="0.721317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.710472"
                        y3="2.931892"
                        z3="1.636177"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.729052"
                        y3="-0.763465"
                        z3="1.182521"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73638"
                        y3="-1.131285"
                        z3="-3.230973"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.762188"
                        y3="-1.270384"
                        z3="-1.713923"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.750401"
                        y3="-1.8781"
                        z3="0.523128"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.574501"
                        y3="-1.425362"
                        z3="-0.033659"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.263531"
                        y3="-3.06967"
                        z3="-0.162893"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.598916"
                        y3="-1.133963"
                        z3="0.855313"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.74921"
                        y3="-1.223427"
                        z3="-1.397662"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.808198"
                        y3="-0.649378"
                        z3="0.375746"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.961048"
                        y3="-0.736993"
                        z3="-1.862046"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.996549"
                        y3="-0.447639"
                        z3="-0.985373"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.627312"
                        y3="0.642701"
                        z3="1.16405"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.977201"
                        y3="0.438084"
                        z3="1.40925"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.142812"
                        y3="1.909788"
                        z3="0.861231"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.851225"
                        y3="1.514736"
                        z3="1.351365"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.030088"
                        y3="2.974425"
                        z3="0.79687"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.384326"
                        y3="2.784209"
                        z3="1.039751"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.78907"
                        y3="1.5377"
                        z3="-0.354288"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.404463"
                        y3="0.401718"
                        z3="1.711972"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.135463"
                        y3="1.060944"
                        z3="-1.726778"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.030965"
                        y3="2.091173"
                        z3="1.699627"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.971557"
                        y3="1.47895"
                        z3="0.054112"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.373129"
                        y3="3.158707"
                        z3="0.344508"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.292578"
                        y3="3.022003"
                        z3="2.640858"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.776011"
                        y3="2.721172"
                        z3="1.73626"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.60852"
                        y3="3.902181"
                        z3="1.146134"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.30179"
                        y3="-2.017121"
                        z3="-2.76732"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.922037"
                        y3="-0.488727"
                        z3="-3.568857"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.290022"
                        y3="-1.464893"
                        z3="-4.11194"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.348895"
                        y3="-2.104905"
                        z3="-1.144618"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.361122"
                        y3="-1.695419"
                        z3="-2.522494"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.432587"
                        y3="-0.715642"
                        z3="-1.058248"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.637217"
                        y3="-2.138797"
                        z3="1.579255"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.463807"
                        y3="-1.281086"
                        z3="1.920391"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.046964"
                        y3="-1.44432"
                        z3="-2.097581"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.107614"
                        y3="-0.583875"
                        z3="-2.923106"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.940271"
                        y3="-0.078225"
                        z3="-1.366554"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.338232"
                        y3="-0.554789"
                        z3="1.647613"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.086737"
                        y3="2.072322"
                        z3="0.683086"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.904296"
                        y3="1.354171"
                        z3="1.543946"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.654253"
                        y3="3.962051"
                        z3="0.561464"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.069386"
                        y3="3.620446"
                        z3="0.990203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C24H25NO4">
                  <atomArray count="24 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-4.0149,.8992,-2.6762;-1.6711,-.8067,.3586;-2.9798,-1.662,1.9467;3.7948,-.4384,1.2928;-1.6643,-4.0032,-.699;-3.7621,1.2028,-.2452;-2.9909,1.8631,.8445;-3.5377,.4575,1.064;-3.164,.7541,-1.5428;-3.6518,-.4202,-2.2723;-1.5123,2.1435,.7213;-3.7105,2.9319,1.6362;-2.7291,-.7635,1.1825;-2.7364,-1.1313,-3.231;-4.7622,-1.2704,-1.7139;-.7504,-1.8781,.5231;.5745,-1.4254,-.0337;-1.2635,-3.0697,-.1629;1.5989,-1.134,.8553;.7492,-1.2234,-1.3977;2.8082,-.6494,.3757;1.961,-.737,-1.862;2.9965,-.4476,-.9854;4.6273,.6427,1.1641;5.9772,.4381,1.4092;4.1428,1.9098,.8612;6.8512,1.5147,1.3514;5.0301,2.9744,.7969;6.3843,2.7842,1.0398;-4.7891,1.5377,-.3543;-4.4045,.4017,1.712;-2.1355,1.0609,-1.7268;-1.031,2.0912,1.6996;-.9716,1.4789,.0541;-1.3731,3.1587,.3445;-3.2926,3.022,2.6409;-4.776,2.7212,1.7363;-3.6085,3.9022,1.1461;-2.3018,-2.0171,-2.7673;-1.922,-.4887,-3.5689;-3.29,-1.4649,-4.1119;-4.3489,-2.1049,-1.1446;-5.3611,-1.6954,-2.5225;-5.4326,-.7156,-1.0582;-.6372,-2.1388,1.5793;1.4638,-1.2811,1.9204;-.047,-1.4443,-2.0976;2.1076,-.5839,-2.9231;3.9403,-.0782,-1.3666;6.3382,-.5548,1.6476;3.0867,2.0723,.6831;7.9043,1.3542,1.5439;4.6543,3.9621,.5615;7.0694,3.6204,.9902;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2741.7653</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1569.9099</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1285.32604105</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2717.91820513</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4003.24424618</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7148.83618184</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3145.59193567</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03694240</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2564.99153067</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1279.66548962</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00442346</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000122296599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000122296599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000244593198</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-124.702397555001</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1249">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1249">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1249"
                            units="nonsi:electronvolt">-525.1944 -524.6731 -523.6132 -523.3105 -392.9180 -283.6640 -282.8407 -281.7476 -281.5728 -281.2397 -281.2021 -281.0464 -280.5783 -280.4751 -280.1831 -280.1465 -280.0438 -280.0397 -279.9799 -279.9415 -279.8655 -279.8512 -279.8169 -279.7669 -279.6784 -279.2652 -279.2624 -279.2128 -279.1917 -34.1446 -33.0406 -32.6007 -31.4782 -28.4461 -27.5212 -27.2261 -26.6903 -25.3605 -24.2804 -24.0238 -23.7194 -23.5348 -23.2270 -23.0365 -22.1159 -21.9836 -21.8232 -20.7001 -20.5831 -20.0694 -19.7459 -19.4387 -19.0864 -18.6088 -18.1393 -17.7496 -17.5878 -16.9520 -16.5777 -16.4604 -16.2205 -16.0837 -16.0123 -15.8712 -15.5613 -15.3187 -15.1533 -14.9800 -14.8335 -14.6183 -14.4949 -14.3441 -14.2201 -14.0946 -13.9772 -13.9288 -13.7488 -13.4896 -13.3466 -13.1683 -13.1032 -12.9923 -12.9313 -12.8769 -12.7429 -12.6809 -12.5758 -12.4471 -12.3318 -12.2148 -12.0457 -11.8732 -11.8045 -11.7061 -11.6348 -11.4003 -10.8626 -10.4226 -9.8854 -9.7618 -9.6424 -9.5220 -9.4337 -8.5677 0.9077 1.3500 1.6544 1.8459 1.9515 2.5347 2.8057 3.0188 3.4709 3.5231 3.8211 3.9326 4.0713 4.1574 4.3697 4.5418 4.6712 4.7282 4.8720 4.9460 5.0643 5.0711 5.2313 5.2627 5.4121 5.4660 5.5934 5.6583 5.7420 5.8561 5.9117 6.0932 6.1631 6.1867 6.2616 6.3566 6.4630 6.6672 6.7056 6.7512 6.8179 6.9641 7.0127 7.1607 7.2242 7.3802 7.5164 7.6492 7.7251 7.7992 7.8198 7.8670 7.9641 8.0228 8.1532 8.2517 8.3581 8.4714 8.5154 8.6060 8.6700 8.7445 8.9743 9.0341 9.2137 9.3287 9.3833 9.4241 9.6127 9.6437 9.8000 9.9620 10.1354 10.2840 10.3291 10.3711 10.5670 10.5963 10.7613 10.8227 10.9101 11.0316 11.0990 11.1482 11.1702 11.3086 11.3610 11.4268 11.5782 11.7759 11.8134 11.8927 12.0563 12.2005 12.3069 12.3576 12.4601 12.4829 12.6289 12.7737 12.8062 12.9437 13.0528 13.1032 13.1988 13.2439 13.3168 13.4443 13.5209 13.5364 13.7359 13.7790 13.8336 13.8701 13.9471 14.0138 14.0592 14.1676 14.1900 14.3339 14.4361 14.4915 14.5822 14.6064 14.6895 14.7828 14.9350 15.0309 15.1012 15.1566 15.2402 15.3837 15.4235 15.5463 15.6115 15.6638 15.7750 15.8431 15.9698 16.0327 16.0778 16.2406 16.2514 16.3222 16.4021 16.4286 16.5195 16.6331 16.7505 16.8720 16.9678 17.0482 17.1664 17.3052 17.3375 17.5571 17.7174 17.7583 17.8457 18.0162 18.1028 18.2443 18.4050 18.5561 18.7168 18.8857 18.9734 19.1042 19.2425 19.3907 19.5056 19.5972 19.7216 20.0120 20.0167 20.0676 20.2714 20.3932 20.4867 20.5425 20.7058 20.8075 20.8351 20.9813 21.0381 21.3303 21.3947 21.4365 21.5393 21.6938 21.9651 22.0155 22.2069 22.3049 22.5271 22.6592 22.8548 22.9273 22.9965 23.2257 23.2673 23.4608 23.5366 23.8153 23.8835 23.9972 24.0832 24.1752 24.1910 24.4845 24.5752 24.6414 24.8554 24.9145 24.9562 25.1881 25.3403 25.4873 25.5200 25.6510 25.8744 25.9610 26.1981 26.3402 26.4737 26.6042 26.7026 26.7675 26.9215 27.1386 27.2012 27.3197 27.5567 27.5983 27.7508 27.9784 27.9995 28.2426 28.2556 28.3706 28.5622 28.7470 28.8680 28.9305 29.0863 29.1722 29.2155 29.2815 29.3393 29.6104 29.6571 29.8171 29.9022 30.0589 30.2062 30.2938 30.3795 30.4311 30.4704 30.6350 30.8941 31.0636 31.1582 31.2826 31.3450 31.5882 31.6520 31.8173 31.8806 31.9685 32.1664 32.3908 32.4178 32.4961 32.5963 32.6494 32.8461 33.1246 33.2431 33.4772 33.5651 33.6108 33.6663 33.7787 33.8686 34.0647 34.2509 34.3970 34.4153 34.4791 34.6715 34.8244 34.9353 35.0789 35.1774 35.2981 35.3772 35.4520 35.5206 35.6901 35.8355 35.9173 36.0139 36.2189 36.3410 36.4595 36.6061 36.7548 36.8215 36.9500 37.2183 37.3128 37.4225 37.4567 37.5438 37.6908 37.7241 37.9791 38.0268 38.1691 38.2822 38.4044 38.5300 38.5596 38.6482 38.7697 38.8998 38.9895 39.0926 39.2402 39.3596 39.4103 39.4901 39.5623 39.7230 39.9567 40.0320 40.1382 40.2847 40.5098 40.6330 40.7339 40.9445 41.0893 41.1537 41.2639 41.4473 41.4617 41.6821 41.8338 42.0564 42.0819 42.2081 42.3317 42.3687 42.6183 42.6968 42.7939 42.9523 43.0506 43.1423 43.3293 43.3651 43.4728 43.6017 43.6461 43.7497 43.8394 44.0086 44.1341 44.2203 44.3148 44.4548 44.5880 44.7194 44.8820 44.9819 45.0891 45.2953 45.3837 45.6830 45.7505 45.8156 45.9233 45.9491 46.0942 46.2126 46.4611 46.5384 46.6803 46.7784 46.8791 47.1262 47.2934 47.3043 47.3689 47.6491 47.7550 48.0006 48.0984 48.1239 48.2762 48.5335 48.5944 48.7110 49.0687 49.1788 49.3782 49.5531 49.5954 49.7084 50.0284 50.1336 50.2336 50.5810 50.8144 50.9763 51.2385 51.3784 51.6590 51.9333 52.1058 52.3419 52.4910 52.5401 52.7387 52.7920 53.1812 53.2935 53.4135 53.6111 53.8014 54.0558 54.3098 54.5983 54.7768 55.0050 55.0118 55.1738 55.3979 55.4471 55.6880 55.8092 55.9952 56.1767 56.3261 56.5175 56.8194 56.9597 57.1780 57.3431 57.7327 57.9254 58.2326 58.4081 58.6465 59.0546 59.3732 59.5438 59.5747 59.6892 59.8130 60.1600 60.4697 60.4909 60.6516 60.9398 60.9597 61.3951 62.0144 62.1529 62.4847 62.8311 63.1213 63.3309 63.3399 63.5837 63.6524 63.8101 64.0778 64.2339 64.3002 64.5926 64.9326 64.9902 65.1593 65.3462 65.4639 65.6541 65.7539 66.0035 66.0496 66.1646 66.3586 66.5880 66.8236 67.2053 67.2797 67.4759 67.6636 67.7671 67.9362 68.3192 68.4739 68.8255 69.0101 69.2683 69.4595 69.6418 69.8658 70.5599 70.9124 71.1220 71.3552 71.7050 71.8142 72.2094 72.4680 72.5500 73.0180 73.0471 73.2521 73.4445 73.5516 73.7461 73.8532 73.9880 74.0834 74.2116 74.4645 74.4856 74.7988 74.9607 75.0348 75.1851 75.4575 75.6529 75.8135 76.0021 76.2043 76.3238 76.4225 76.6938 76.8312 76.9426 77.0674 77.2058 77.4445 77.5279 77.5523 77.6605 77.9616 78.0605 78.1287 78.2003 78.3261 78.6232 78.8003 78.9273 79.0294 79.1750 79.2357 79.3219 79.3820 79.4841 79.5839 79.6892 79.7515 79.8987 80.0540 80.2269 80.3870 80.4443 80.6461 80.7496 80.8083 80.9834 81.1524 81.2918 81.5546 81.5695 81.7267 81.8426 82.0301 82.1054 82.3839 82.4555 82.6269 82.7746 82.8832 82.9550 83.0686 83.1613 83.3007 83.4003 83.6371 83.6909 83.7552 83.9458 84.1557 84.3799 84.4004 84.5269 84.5757 84.6350 84.7471 84.8869 85.1356 85.2096 85.2828 85.4667 85.5094 85.5924 85.6176 85.6739 85.7109 85.8377 85.9009 85.9739 86.1100 86.2457 86.3671 86.4296 86.6354 86.7309 86.9714 87.0318 87.2128 87.3957 87.4675 87.6198 87.6903 87.8982 88.0138 88.1570 88.2418 88.3667 88.4559 88.5655 88.7271 88.9017 88.9285 89.0212 89.1802 89.2520 89.3553 89.5844 89.6960 89.7391 89.8247 89.9179 90.0190 90.1532 90.2235 90.3848 90.4220 90.4707 90.6013 90.6652 90.8220 90.9959 91.2327 91.4150 91.5956 91.6487 91.9124 92.0371 92.2064 92.3906 92.5682 92.5863 92.6878 92.7448 92.7965 92.8943 93.0324 93.1717 93.2050 93.2794 93.4164 93.5522 93.6634 93.6724 93.7806 93.8309 93.9974 94.2586 94.3705 94.4755 94.5309 94.6975 94.7335 94.8918 95.1062 95.1442 95.3701 95.3983 95.4743 95.6158 95.7642 95.8832 96.0065 96.0724 96.1668 96.3668 96.4347 96.5302 96.6458 96.7368 96.9821 97.0235 97.1413 97.1742 97.3154 97.3708 97.5653 97.6063 97.7980 97.9232 97.9479 98.1030 98.2599 98.3754 98.4303 98.4842 98.5722 98.8423 99.0212 99.1533 99.2749 99.3289 99.4765 99.7383 99.8300 99.9727 100.1109 100.4320 100.4781 100.5793 100.7780 100.8129 101.1030 101.3643 101.4561 101.5180 101.9501 102.1508 102.3970 102.4299 102.5808 102.7751 103.0315 103.0900 103.3531 103.4745 103.6848 103.9677 104.1225 104.2569 104.4072 104.5362 104.6909 104.7820 104.9493 105.1432 105.3157 105.4438 105.5473 105.6116 105.6227 105.7762 105.9556 106.0259 106.1448 106.2758 106.3118 106.4670 106.6488 106.7011 106.8416 107.0677 107.1041 107.2882 107.4208 107.4725 107.7590 107.9430 108.1029 108.2584 108.3196 108.4916 108.6718 108.7379 108.9585 109.1493 109.2833 109.4173 109.6039 109.7625 109.9538 110.0797 110.2555 110.4124 110.5390 110.6208 110.6631 110.7355 110.8807 111.0516 111.1568 111.3573 111.4041 111.5087 111.6831 111.9037 112.0171 112.1136 112.2291 112.5831 112.7007 112.8635 113.0178 113.0647 113.3462 113.4563 113.5371 113.7926 113.9212 114.1049 114.1642 114.3085 114.3930 114.5253 114.5579 114.7063 114.8001 114.9602 115.0621 115.2583 115.4601 115.6191 115.6519 115.9715 116.1676 116.1892 116.3366 116.5190 116.6343 116.7797 116.9813 117.0905 117.1477 117.2365 117.3814 117.5831 117.6878 117.8694 117.8889 117.9495 118.1712 118.2650 118.3305 118.4032 118.5990 118.6466 118.6788 118.8642 118.9388 119.0679 119.2266 119.4284 119.4516 119.5180 119.6628 119.8858 120.0002 120.0454 120.1391 120.3304 120.5067 120.6675 120.8820 120.9263 121.2533 121.3407 121.6933 121.7704 121.8249 122.0195 122.2750 122.5681 122.7645 122.8013 122.9808 123.2151 123.4649 123.5343 123.8497 123.9997 124.0751 124.2610 124.4652 124.9336 125.2448 125.5132 125.8597 126.1113 126.2114 126.4402 126.5923 126.7197 127.0222 127.3565 127.6109 127.8915 128.0866 128.2294 128.3675 128.7801 128.9300 129.1144 129.1642 129.4350 129.4754 129.6270 129.7875 129.8684 130.0878 130.2287 130.3095 130.4628 130.6571 130.7015 130.7597 130.8652 131.1647 131.3280 131.4329 131.7348 132.0403 132.1038 132.1665 132.4801 132.6062 132.8007 132.8556 132.9715 133.1560 133.7334 133.9543 134.1851 134.3270 134.5926 134.6810 134.9709 135.0064 135.5113 135.6341 135.8161 135.9202 136.2545 136.4204 136.8188 137.0908 137.4035 137.5577 138.0898 138.1828 138.3079 138.4652 138.6300 138.7402 139.1153 139.3807 139.6621 139.8858 140.3686 140.8497 140.9832 141.2413 141.3243 141.5588 141.7399 142.1968 142.4050 142.5584 142.6762 142.8619 143.4375 143.9557 144.1300 144.2377 144.2789 144.3613 144.4342 144.6969 144.9747 145.0858 145.2177 145.3522 145.6000 145.7203 145.7972 145.9165 146.1467 146.2396 146.4881 146.8423 146.9936 147.4515 147.5215 147.6653 147.8745 148.1811 148.2638 148.4366 148.6879 149.1700 149.2251 149.4019 149.7732 149.9443 150.1491 150.2158 150.3698 150.7048 150.7950 151.0197 151.1044 151.3971 151.6501 151.9219 152.0162 152.2672 152.4630 152.6650 153.0721 153.3414 153.7346 153.9642 154.4526 154.6552 154.8075 154.8812 155.1777 155.2193 155.7778 156.1605 156.4907 156.6484 157.0547 157.5482 157.6568 157.7177 157.7875 158.3198 158.4015 158.8011 159.3905 159.6740 159.7387 159.8663 160.0420 160.1010 160.5255 161.2200 161.3658 161.5107 161.8316 162.0298 162.1905 163.0139 163.6257 164.3334 164.4816 166.7148 166.8137 167.8108 167.9528 169.7324 169.8627 170.9529 171.1629 172.0904 172.3601 172.7145 172.9435 173.7759 174.3181 176.3072 177.2259 177.6166 179.0778 180.7439 181.8028 184.9471 185.9820 187.2441 187.8730 187.9524 188.5967 189.7513 191.1262 192.0390 192.8810 193.5582 194.7897 195.5326 195.8170 196.3593 199.1851 201.8743 202.4738 206.1168 206.4435 207.8286 617.8850 620.6727 624.7555 625.0382 631.2173 631.5286 632.5850 632.7594 633.8694 634.3011 635.0693 635.2575 636.6065 637.1296 637.5308 641.6985 643.4957 643.9820 647.4127 647.6623 650.2891 651.4307 657.3558 658.0534 878.9909 1199.8244 1207.4584 1214.6356 1214.9482</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">-0.457468 -0.255499 -0.445283 -0.327065 -0.083695 -0.116859 0.107377 -0.120719 0.137738 0.230394 -0.276266 -0.262811 0.396646 -0.297416 -0.276827 0.361629 0.012567 -0.228964 -0.203328 -0.217430 0.236919 -0.154983 -0.150442 0.254795 -0.234376 -0.173585 -0.126139 -0.151789 -0.177617 0.105791 0.093669 0.115324 0.105312 0.075443 0.101694 0.097340 0.089072 0.095448 0.083305 0.094830 0.111659 0.090508 0.107982 0.100193 0.127418 0.134491 0.171872 0.159072 0.157477 0.146625 0.160780 0.157408 0.159365 0.158421</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">8.4575 8.2555 8.4453 8.3271 7.0837 6.1169 5.8926 6.1207 5.8623 5.7696 6.2763 6.2628 5.6034 6.2974 6.2768 5.6384 5.9874 6.2290 6.2033 6.2174 5.7631 6.1550 6.1504 5.7452 6.2344 6.1736 6.1261 6.1518 6.1776 0.8942 0.9063 0.8847 0.8947 0.9246 0.8983 0.9027 0.9109 0.9046 0.9167 0.9052 0.8883 0.9095 0.8920 0.8998 0.8726 0.8655 0.8281 0.8409 0.8425 0.8534 0.8392 0.8426 0.8406 0.8416</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">-0.4575 -0.2555 -0.4453 -0.3271 -0.0837 -0.1169 0.1074 -0.1207 0.1377 0.2304 -0.2763 -0.2628 0.3966 -0.2974 -0.2768 0.3616 0.0126 -0.2290 -0.2033 -0.2174 0.2369 -0.1550 -0.1504 0.2548 -0.2344 -0.1736 -0.1261 -0.1518 -0.1776 0.1058 0.0937 0.1153 0.1053 0.0754 0.1017 0.0973 0.0891 0.0954 0.0833 0.0948 0.1117 0.0905 0.1080 0.1002 0.1274 0.1345 0.1719 0.1591 0.1575 0.1466 0.1608 0.1574 0.1594 0.1584</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">1.9444 2.1358 2.0632 2.0714 3.0857 3.8224 3.7835 3.8939 3.8902 3.7256 3.9132 3.9025 4.1169 3.9570 3.9623 3.7869 3.6629 4.0123 4.0333 3.9383 3.7808 3.9684 3.9072 3.7123 4.0032 3.8987 3.8894 3.8981 3.8996 1.0212 1.0279 1.0005 0.9998 1.0108 1.0012 1.0014 1.0053 1.0022 1.0091 1.0025 1.0087 1.0090 1.0030 1.0018 1.0274 1.0154 0.9844 0.9927 0.9951 1.0073 0.9949 0.9893 0.9906 0.9901</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">1.9444 2.1358 2.0632 2.0714 3.0857 3.8224 3.7835 3.8939 3.8902 3.7256 3.9132 3.9025 4.1169 3.9570 3.9623 3.7869 3.6629 4.0123 4.0333 3.9383 3.7808 3.9684 3.9072 3.7123 4.0032 3.8987 3.8894 3.8981 3.8996 1.0212 1.0279 1.0005 0.9998 1.0108 1.0012 1.0014 1.0053 1.0022 1.0091 1.0025 1.0087 1.0090 1.0030 1.0018 1.0274 1.0154 0.9844 0.9927 0.9951 1.0073 0.9949 0.9893 0.9906 0.9901</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="57">0.9231 0.8702 1.1233 0.9225 1.8912 0.9518 0.9229 3.0278 0.9509 0.8931 0.9130 0.9971 0.9081 0.9352 0.9345 1.0297 1.0146 1.0133 0.9961 0.9272 0.9393 0.9929 0.9898 0.9924 0.9919 0.9848 0.9951 0.9861 1.0002 0.9915 0.9869 0.9872 0.9951 0.9087 0.9215 0.9825 1.4034 1.3186 1.4154 0.9775 1.4691 0.9704 1.3592 1.4124 0.9786 0.9680 1.3931 1.3542 1.4300 0.9836 1.4183 0.9663 1.4062 0.9785 1.4127 0.9763 0.9820</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">0 8 0 9 1 12 1 15 2 12 3 20 3 23 4 17 5 6 5 7 5 8 5 29 6 7 6 10 6 11 7 12 7 30 8 9 8 31 9 13 9 14 10 32 10 33 10 34 11 35 11 36 11 37 13 38 13 39 13 40 14 41 14 42 14 43 15 16 15 17 15 44 16 18 16 19 18 20 18 45 19 21 19 46 20 22 21 22 21 47 22 48 23 24 23 25 24 26 24 49 25 27 25 50 26 28 26 51 27 28 27 52 28 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.030709135</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1285.356750184435</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-12.13467 13.91069 1.77602 15.18222 -12.84269 2.33953 -5.28477 5.60042 0.31565</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.95419</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.50896</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
