<?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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="56">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.267604"
                        y3="3.618006"
                        z3="-0.964331"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.665516"
                        y3="-1.242192"
                        z3="0.721111"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.300973"
                        y3="-1.363272"
                        z3="-1.484188"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.564973"
                        y3="0.874072"
                        z3="0.18928"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.077639"
                        y3="2.10246"
                        z3="0.949238"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.823098"
                        y3="-0.387785"
                        z3="0.613768"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.576346"
                        y3="3.453443"
                        z3="0.412437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.279983"
                        y3="-1.660564"
                        z3="-0.100333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.261855"
                        y3="-2.796932"
                        z3="0.102344"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.981281"
                        y3="4.583261"
                        z3="1.256346"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.098235"
                        y3="3.534148"
                        z3="0.472746"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.662579"
                        y3="-2.108764"
                        z3="0.35956"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.975449"
                        y3="-2.544087"
                        z3="-0.608002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.919357"
                        y3="3.598805"
                        z3="-1.334305"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.199083"
                        y3="-2.326878"
                        z3="-0.011201"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.45811"
                        y3="-2.031661"
                        z3="-0.691723"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.446037"
                        y3="-2.001339"
                        z3="-2.188403"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.532272"
                        y3="-1.79347"
                        z3="0.085972"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.894719"
                        y3="-1.451531"
                        z3="-0.352134"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.038897"
                        y3="-0.878228"
                        z3="0.519818"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.154819"
                        y3="0.607829"
                        z3="0.22788"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.774323"
                        y3="-1.274253"
                        z3="1.785057"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.429877"
                        y3="1.022923"
                        z3="-0.885865"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.640069"
                        y3="0.751393"
                        z3="0.344046"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.981778"
                        y3="2.102618"
                        z3="0.968024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.377809"
                        y3="2.02248"
                        z3="1.999036"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.923146"
                        y3="-0.533221"
                        z3="1.696551"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.75492"
                        y3="-0.236155"
                        z3="0.429955"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.331561"
                        y3="-1.44733"
                        z3="-1.175961"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.696804"
                        y3="-3.729382"
                        z3="-0.273575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.086419"
                        y3="-2.944755"
                        z3="1.172655"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.892853"
                        y3="4.532899"
                        z3="1.317349"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.359305"
                        y3="4.532458"
                        z3="2.27811"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.253748"
                        y3="5.557849"
                        z3="0.848412"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.444659"
                        y3="4.521361"
                        z3="0.164489"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.564252"
                        y3="2.80084"
                        z3="-0.185032"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.453862"
                        y3="3.354587"
                        z3="1.487897"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.412849"
                        y3="-1.332088"
                        z3="0.21216"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.656398"
                        y3="-2.363664"
                        z3="1.421876"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.997385"
                        y3="-2.990498"
                        z3="-0.188934"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.040217"
                        y3="-2.514296"
                        z3="-1.692027"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.32617"
                        y3="4.386857"
                        z3="-0.856481"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.883642"
                        y3="3.767472"
                        z3="-2.410547"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.425687"
                        y3="2.640048"
                        z3="-1.133811"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.239236"
                        y3="-2.35587"
                        z3="1.074245"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.737461"
                        y3="-1.250061"
                        z3="-2.542605"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.418369"
                        y3="-1.780661"
                        z3="-2.610007"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.10996"
                        y3="-2.963336"
                        z3="-2.579876"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.401769"
                        y3="-1.841792"
                        z3="1.160864"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.437317"
                        y3="-1.443723"
                        z3="-0.326686"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.203625"
                        y3="0.881168"
                        z3="0.106647"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.635797"
                        y3="0.879114"
                        z3="-0.689842"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.747872"
                        y3="1.200123"
                        z3="1.048824"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.83501"
                        y3="-1.04426"
                        z3="1.684543"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.681432"
                        y3="-2.342007"
                        z3="1.982363"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.3954"
                        y3="-0.731542"
                        z3="2.652146"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
               </bondArray>
               <formula concise="C19H34O3">
                  <atomArray count="19 34 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-3.2676,3.618,-.9643;4.6655,-1.2422,.7211;4.301,-1.3633,-1.4842;-3.565,.8741,.1893;-3.0776,2.1025,.9492;-2.8231,-.3878,.6138;-3.5763,3.4534,.4124;-3.28,-1.6606,-.1003;-2.2619,-2.7969,.1023;-2.9813,4.5833,1.2563;-5.0982,3.5341,.4727;-4.6626,-2.1088,.3596;-.9754,-2.5441,-.608;-1.9194,3.5988,-1.3343;.1991,-2.3269,-.0112;1.4581,-2.0317,-.6917;1.446,-2.0013,-2.1884;2.5323,-1.7935,.086;3.8947,-1.4515,-.3521;6.0389,-.8782,.5198;6.1548,.6078,.2279;6.7743,-1.2743,1.7851;-3.4299,1.0229,-.8859;-4.6401,.7514,.344;-1.9818,2.1026,.968;-3.3778,2.0225,1.999;-2.9231,-.5332,1.6966;-1.7549,-.2362,.43;-3.3316,-1.4473,-1.176;-2.6968,-3.7294,-.2736;-2.0864,-2.9448,1.1727;-1.8929,4.5329,1.3173;-3.3593,4.5325,2.2781;-3.2537,5.5578,.8484;-5.4447,4.5214,.1645;-5.5643,2.8008,-.185;-5.4539,3.3546,1.4879;-5.4128,-1.3321,.2122;-4.6564,-2.3637,1.4219;-4.9974,-2.9905,-.1889;-1.0402,-2.5143,-1.692;-1.3262,4.3869,-.8565;-1.8836,3.7675,-2.4105;-1.4257,2.64,-1.1338;.2392,-2.3559,1.0742;.7375,-1.2501,-2.5426;2.4184,-1.7807,-2.61;1.11,-2.9633,-2.5799;2.4018,-1.8418,1.1609;6.4373,-1.4437,-.3267;7.2036,.8812,.1066;5.6358,.8791,-.6898;5.7479,1.2001,1.0488;7.835,-1.0443,1.6845;6.6814,-2.342,1.9824;6.3954,-.7315,2.6521;</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">1452</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">172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1158</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1795.0260701453 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">2.422e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.541 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">0.538 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.091 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.26760354"
                                 y3="3.61800558"
                                 z3="-0.96433126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.66551637"
                                 y3="-1.24219179"
                                 z3="0.72111109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.30097306"
                                 y3="-1.36327155"
                                 z3="-1.48418767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.56497305"
                                 y3="0.87407225"
                                 z3="0.18928022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.07763914"
                                 y3="2.10246011"
                                 z3="0.94923808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.82309804"
                                 y3="-0.38778476"
                                 z3="0.61376766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.57634594"
                                 y3="3.45344329"
                                 z3="0.41243687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.27998322"
                                 y3="-1.66056351"
                                 z3="-0.10033298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2618552"
                                 y3="-2.79693187"
                                 z3="0.10234377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.98128072"
                                 y3="4.58326072"
                                 z3="1.25634559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.09823514"
                                 y3="3.53414807"
                                 z3="0.47274566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.66257928"
                                 y3="-2.10876376"
                                 z3="0.35955977">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.97544903"
                                 y3="-2.5440871"
                                 z3="-0.60800217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.91935702"
                                 y3="3.59880547"
                                 z3="-1.33430527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.19908332"
                                 y3="-2.32687755"
                                 z3="-0.01120136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.45811024"
                                 y3="-2.03166096"
                                 z3="-0.69172302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.44603693"
                                 y3="-2.00133862"
                                 z3="-2.18840271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.53227187"
                                 y3="-1.79346995"
                                 z3="0.08597212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.89471922"
                                 y3="-1.45153103"
                                 z3="-0.35213394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.0388973"
                                 y3="-0.87822756"
                                 z3="0.51981778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.1548193"
                                 y3="0.60782853"
                                 z3="0.22787998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.77432302"
                                 y3="-1.27425329"
                                 z3="1.78505742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.42987667"
                                 y3="1.02292321"
                                 z3="-0.88586498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.64006908"
                                 y3="0.75139314"
                                 z3="0.34404556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.98177847"
                                 y3="2.10261757"
                                 z3="0.96802427">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.37780886"
                                 y3="2.02248031"
                                 z3="1.99903565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.92314635"
                                 y3="-0.53322138"
                                 z3="1.69655081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.75492002"
                                 y3="-0.23615545"
                                 z3="0.42995461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.33156076"
                                 y3="-1.44733034"
                                 z3="-1.17596065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.69680417"
                                 y3="-3.72938192"
                                 z3="-0.27357489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.08641872"
                                 y3="-2.94475476"
                                 z3="1.17265451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.89285273"
                                 y3="4.53289903"
                                 z3="1.31734859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.35930493"
                                 y3="4.53245761"
                                 z3="2.27811048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.25374807"
                                 y3="5.5578495"
                                 z3="0.84841172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.4446588"
                                 y3="4.52136132"
                                 z3="0.16448881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.5642517"
                                 y3="2.80083979"
                                 z3="-0.18503241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.4538617"
                                 y3="3.35458734"
                                 z3="1.48789719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.41284904"
                                 y3="-1.33208815"
                                 z3="0.21216043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.65639837"
                                 y3="-2.36366356"
                                 z3="1.42187616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.99738505"
                                 y3="-2.99049816"
                                 z3="-0.18893405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.040217"
                                 y3="-2.5142958"
                                 z3="-1.69202685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.32617023"
                                 y3="4.38685711"
                                 z3="-0.8564808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.88364182"
                                 y3="3.767472"
                                 z3="-2.4105474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.42568716"
                                 y3="2.6400483"
                                 z3="-1.13381103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.23923598"
                                 y3="-2.35586998"
                                 z3="1.07424516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.73746091"
                                 y3="-1.25006105"
                                 z3="-2.54260548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.4183688"
                                 y3="-1.78066085"
                                 z3="-2.61000694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.10996004"
                                 y3="-2.96333558"
                                 z3="-2.57987607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.40176901"
                                 y3="-1.84179156"
                                 z3="1.16086407">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.43731724"
                                 y3="-1.44372332"
                                 z3="-0.3266865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.20362526"
                                 y3="0.88116757"
                                 z3="0.10664716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.63579699"
                                 y3="0.87911406"
                                 z3="-0.68984178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.7478722"
                                 y3="1.20012326"
                                 z3="1.04882444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.83501014"
                                 y3="-1.04426046"
                                 z3="1.68454257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.68143245"
                                 y3="-2.34200655"
                                 z3="1.98236261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.39540035"
                                 y3="-0.73154182"
                                 z3="2.65214616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                        </bondArray>
                        <formula concise="C19H34O3">
                           <atomArray count="19 34 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20149999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-3.2676,3.618,-.9643;4.6655,-1.2422,.7211;4.301,-1.3633,-1.4842;-3.565,.8741,.1893;-3.0776,2.1025,.9492;-2.8231,-.3878,.6138;-3.5763,3.4534,.4124;-3.28,-1.6606,-.1003;-2.2619,-2.7969,.1023;-2.9813,4.5833,1.2563;-5.0982,3.5341,.4727;-4.6626,-2.1088,.3596;-.9754,-2.5441,-.608;-1.9194,3.5988,-1.3343;.1991,-2.3269,-.0112;1.4581,-2.0317,-.6917;1.446,-2.0013,-2.1884;2.5323,-1.7935,.086;3.8947,-1.4515,-.3521;6.0389,-.8782,.5198;6.1548,.6078,.2279;6.7743,-1.2743,1.7851;-3.4299,1.0229,-.8859;-4.6401,.7514,.344;-1.9818,2.1026,.968;-3.3778,2.0225,1.999;-2.9231,-.5332,1.6966;-1.7549,-.2362,.43;-3.3316,-1.4473,-1.176;-2.6968,-3.7294,-.2736;-2.0864,-2.9448,1.1727;-1.8929,4.5329,1.3173;-3.3593,4.5325,2.2781;-3.2537,5.5578,.8484;-5.4447,4.5214,.1645;-5.5643,2.8008,-.185;-5.4539,3.3546,1.4879;-5.4128,-1.3321,.2122;-4.6564,-2.3637,1.4219;-4.9974,-2.9905,-.1889;-1.0402,-2.5143,-1.692;-1.3262,4.3869,-.8565;-1.8836,3.7675,-2.4105;-1.4257,2.64,-1.1338;.2392,-2.3559,1.0742;.7375,-1.2501,-2.5426;2.4184,-1.7807,-2.61;1.11,-2.9633,-2.5799;2.4018,-1.8418,1.1609;6.4373,-1.4437,-.3267;7.2036,.8812,.1066;5.6358,.8791,-.6898;5.7479,1.2001,1.0488;7.835,-1.0443,1.6845;6.6814,-2.342,1.9824;6.3954,-.7315,2.6521;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.267604"
                        y3="3.618006"
                        z3="-0.964331"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.665516"
                        y3="-1.242192"
                        z3="0.721111"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.300973"
                        y3="-1.363272"
                        z3="-1.484188"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.564973"
                        y3="0.874072"
                        z3="0.18928"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.077639"
                        y3="2.10246"
                        z3="0.949238"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.823098"
                        y3="-0.387785"
                        z3="0.613768"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.576346"
                        y3="3.453443"
                        z3="0.412437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.279983"
                        y3="-1.660564"
                        z3="-0.100333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.261855"
                        y3="-2.796932"
                        z3="0.102344"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.981281"
                        y3="4.583261"
                        z3="1.256346"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.098235"
                        y3="3.534148"
                        z3="0.472746"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.662579"
                        y3="-2.108764"
                        z3="0.35956"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.975449"
                        y3="-2.544087"
                        z3="-0.608002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.919357"
                        y3="3.598805"
                        z3="-1.334305"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.199083"
                        y3="-2.326878"
                        z3="-0.011201"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.45811"
                        y3="-2.031661"
                        z3="-0.691723"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.446037"
                        y3="-2.001339"
                        z3="-2.188403"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.532272"
                        y3="-1.79347"
                        z3="0.085972"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.894719"
                        y3="-1.451531"
                        z3="-0.352134"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.038897"
                        y3="-0.878228"
                        z3="0.519818"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.154819"
                        y3="0.607829"
                        z3="0.22788"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.774323"
                        y3="-1.274253"
                        z3="1.785057"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.429877"
                        y3="1.022923"
                        z3="-0.885865"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.640069"
                        y3="0.751393"
                        z3="0.344046"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.981778"
                        y3="2.102618"
                        z3="0.968024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.377809"
                        y3="2.02248"
                        z3="1.999036"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.923146"
                        y3="-0.533221"
                        z3="1.696551"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.75492"
                        y3="-0.236155"
                        z3="0.429955"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.331561"
                        y3="-1.44733"
                        z3="-1.175961"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.696804"
                        y3="-3.729382"
                        z3="-0.273575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.086419"
                        y3="-2.944755"
                        z3="1.172655"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.892853"
                        y3="4.532899"
                        z3="1.317349"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.359305"
                        y3="4.532458"
                        z3="2.27811"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.253748"
                        y3="5.557849"
                        z3="0.848412"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.444659"
                        y3="4.521361"
                        z3="0.164489"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.564252"
                        y3="2.80084"
                        z3="-0.185032"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.453862"
                        y3="3.354587"
                        z3="1.487897"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.412849"
                        y3="-1.332088"
                        z3="0.21216"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.656398"
                        y3="-2.363664"
                        z3="1.421876"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.997385"
                        y3="-2.990498"
                        z3="-0.188934"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.040217"
                        y3="-2.514296"
                        z3="-1.692027"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.32617"
                        y3="4.386857"
                        z3="-0.856481"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.883642"
                        y3="3.767472"
                        z3="-2.410547"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.425687"
                        y3="2.640048"
                        z3="-1.133811"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.239236"
                        y3="-2.35587"
                        z3="1.074245"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.737461"
                        y3="-1.250061"
                        z3="-2.542605"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.418369"
                        y3="-1.780661"
                        z3="-2.610007"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.10996"
                        y3="-2.963336"
                        z3="-2.579876"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.401769"
                        y3="-1.841792"
                        z3="1.160864"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.437317"
                        y3="-1.443723"
                        z3="-0.326686"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.203625"
                        y3="0.881168"
                        z3="0.106647"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.635797"
                        y3="0.879114"
                        z3="-0.689842"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.747872"
                        y3="1.200123"
                        z3="1.048824"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.83501"
                        y3="-1.04426"
                        z3="1.684543"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.681432"
                        y3="-2.342007"
                        z3="1.982363"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.3954"
                        y3="-0.731542"
                        z3="2.652146"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
               </bondArray>
               <formula concise="C19H34O3">
                  <atomArray count="19 34 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-3.2676,3.618,-.9643;4.6655,-1.2422,.7211;4.301,-1.3633,-1.4842;-3.565,.8741,.1893;-3.0776,2.1025,.9492;-2.8231,-.3878,.6138;-3.5763,3.4534,.4124;-3.28,-1.6606,-.1003;-2.2619,-2.7969,.1023;-2.9813,4.5833,1.2563;-5.0982,3.5341,.4727;-4.6626,-2.1088,.3596;-.9754,-2.5441,-.608;-1.9194,3.5988,-1.3343;.1991,-2.3269,-.0112;1.4581,-2.0317,-.6917;1.446,-2.0013,-2.1884;2.5323,-1.7935,.086;3.8947,-1.4515,-.3521;6.0389,-.8782,.5198;6.1548,.6078,.2279;6.7743,-1.2743,1.7851;-3.4299,1.0229,-.8859;-4.6401,.7514,.344;-1.9818,2.1026,.968;-3.3778,2.0225,1.999;-2.9231,-.5332,1.6966;-1.7549,-.2362,.43;-3.3316,-1.4473,-1.176;-2.6968,-3.7294,-.2736;-2.0864,-2.9448,1.1727;-1.8929,4.5329,1.3173;-3.3593,4.5325,2.2781;-3.2537,5.5578,.8484;-5.4447,4.5214,.1645;-5.5643,2.8008,-.185;-5.4539,3.3546,1.4879;-5.4128,-1.3321,.2122;-4.6564,-2.3637,1.4219;-4.9974,-2.9905,-.1889;-1.0402,-2.5143,-1.692;-1.3262,4.3869,-.8565;-1.8836,3.7675,-2.4105;-1.4257,2.64,-1.1338;.2392,-2.3559,1.0742;.7375,-1.2501,-2.5426;2.4184,-1.7807,-2.61;1.11,-2.9633,-2.5799;2.4018,-1.8418,1.1609;6.4373,-1.4437,-.3267;7.2036,.8812,.1066;5.6358,.8791,-.6898;5.7479,1.2001,1.0488;7.835,-1.0443,1.6845;6.6814,-2.342,1.9824;6.3954,-.7315,2.6521;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-970.26969678</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1795.02607015</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2765.29576693</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4881.97769535</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2116.68192842</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1935.91625584</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">965.64655906</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00478761</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">85.999990565556</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">85.999990565556</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">171.999981131111</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-96.762231270546</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1158">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1158">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1158"
                            units="nonsi:electronvolt">-524.2799 -523.1789 -522.5836 -282.9742 -281.2470 -281.1326 -280.5600 -280.5413 -279.9507 -279.8224 -279.7680 -279.7160 -279.6938 -279.4077 -279.3951 -279.3711 -279.3485 -279.3370 -279.3137 -279.3024 -279.2302 -279.1247 -33.2026 -31.2985 -30.6633 -26.1824 -25.6884 -25.1557 -24.9250 -24.1687 -23.4812 -22.5135 -22.0881 -22.0141 -21.8060 -21.5897 -21.3408 -20.6271 -19.5682 -18.8581 -18.3591 -17.9659 -17.8245 -17.4552 -16.4484 -16.1827 -15.9818 -15.7432 -15.6823 -15.5109 -15.3616 -15.3146 -14.9403 -14.6976 -14.5905 -14.4120 -14.3009 -14.0458 -14.0102 -13.7179 -13.4720 -13.4021 -13.3819 -13.2307 -12.9786 -12.9270 -12.7905 -12.7424 -12.6095 -12.3868 -12.3415 -12.3075 -12.2451 -12.1318 -11.9358 -11.6194 -11.5739 -11.4062 -11.2091 -11.0833 -10.7764 -10.6471 -10.5699 -9.8706 -9.4455 -8.6690 0.3586 2.7745 3.1577 3.2008 3.3032 3.3674 3.4699 3.8675 3.9484 4.1189 4.3951 4.4356 4.5697 4.6231 4.6976 4.7199 4.8535 4.8863 4.9775 5.0534 5.0824 5.2321 5.2980 5.4503 5.5584 5.6176 5.7713 5.7901 5.8735 5.9694 6.0809 6.1445 6.2458 6.3173 6.4209 6.4609 6.4693 6.5461 6.6086 6.7215 6.8138 7.0293 7.1680 7.2290 7.2829 7.3389 7.4434 7.6828 7.7378 7.8019 7.9008 7.9718 8.1043 8.3094 8.4130 8.5125 8.6734 8.7134 8.9395 8.9687 9.1223 9.2198 9.4632 9.5305 9.7010 9.7892 10.0160 10.1227 10.2704 10.4813 10.6367 10.6593 10.8003 10.9117 11.0562 11.1653 11.2572 11.3637 11.3809 11.4529 11.6514 11.8249 11.9174 12.0187 12.0389 12.1524 12.3118 12.3815 12.4738 12.5822 12.7215 12.9138 12.9943 13.0386 13.0938 13.1847 13.2696 13.3854 13.4119 13.5580 13.6121 13.7128 13.7841 13.8872 13.8980 14.0084 14.1064 14.1570 14.1949 14.3123 14.3685 14.4137 14.4859 14.6014 14.6497 14.7293 14.7745 14.8594 14.9361 15.0144 15.0845 15.1505 15.2117 15.2406 15.3283 15.4331 15.5795 15.6044 15.6204 15.8451 15.8706 15.8769 16.0473 16.1034 16.2583 16.3274 16.4129 16.6461 16.7390 16.8573 17.1282 17.2586 17.3926 17.4799 17.7347 17.8642 17.9983 18.1452 18.3542 18.4386 18.5740 18.6659 18.7783 18.9113 18.9716 19.1417 19.2056 19.3967 19.4195 19.6395 19.6921 19.8530 19.9504 20.1435 20.4155 20.5212 20.8446 21.0404 21.0800 21.1777 21.4112 21.6714 21.9319 21.9888 22.0763 22.4492 22.5681 22.7273 22.8328 23.0158 23.0737 23.1566 23.3330 23.4884 23.6584 23.7775 23.9178 24.1006 24.2542 24.3337 24.5093 24.7525 24.8821 24.9757 25.1646 25.4102 25.4961 25.5851 25.8854 25.9732 26.1706 26.2361 26.3095 26.3731 26.5486 26.6439 26.7131 27.0980 27.1534 27.3886 27.3981 27.7078 27.7822 27.9662 28.1220 28.1490 28.3623 28.4593 28.5303 28.5446 28.6434 28.6780 28.7857 28.9093 29.0388 29.1099 29.2458 29.4382 29.5888 29.6588 29.7840 29.9321 30.1106 30.1614 30.3179 30.5485 30.6117 30.7867 30.9021 30.9189 31.1911 31.3748 31.4700 31.5797 31.6978 31.8049 31.8894 32.0241 32.1396 32.3442 32.3926 32.5639 32.6705 32.7946 32.9028 33.0868 33.1256 33.3825 33.4887 33.6042 33.6864 33.7941 33.9370 34.0528 34.1621 34.2540 34.3074 34.6296 34.7613 34.7885 34.8510 35.0634 35.2258 35.3030 35.4014 35.6060 35.6117 35.7223 35.8371 36.0539 36.3018 36.6308 36.7716 37.0047 37.0463 37.2044 37.3885 37.4520 37.5974 37.7100 37.7493 38.0279 38.2108 38.2506 38.3132 38.6349 38.7979 38.9526 39.0212 39.1444 39.2644 39.3629 39.5037 39.5428 39.6110 39.7299 39.7817 39.9395 39.9626 40.1784 40.3879 40.4983 40.6165 40.8037 40.8491 41.0796 41.1252 41.2983 41.4439 41.5865 41.7061 41.7945 41.8861 41.9271 42.1687 42.2037 42.3374 42.4564 42.5105 42.6048 42.6491 42.8273 42.8725 42.9749 43.0272 43.2290 43.3168 43.5548 43.7223 43.7495 43.8957 43.9425 44.1611 44.1692 44.2630 44.3172 44.5143 44.6311 44.7861 44.8538 45.0800 45.0849 45.1781 45.3876 45.4626 45.5028 45.6467 45.7408 45.8229 45.9626 46.1593 46.2944 46.3510 46.4673 46.6110 46.6567 46.7288 46.7522 46.9047 47.4027 47.5064 47.6167 47.7973 48.0776 48.1186 48.3060 48.6124 48.6686 49.0146 49.2410 49.4363 49.7587 49.9023 49.9791 50.1495 50.2435 50.3643 50.9648 51.1231 51.1913 51.5111 51.9917 52.2427 52.7153 52.9977 53.2902 53.5800 53.9654 54.1275 54.5233 54.7516 55.0407 55.1535 55.4801 55.8425 56.0783 56.3047 56.9018 57.4785 57.5485 57.7215 57.7856 57.8438 58.1691 58.8607 59.0336 59.1190 59.3477 59.8266 59.8593 59.9743 60.2235 60.5192 60.6895 60.9524 61.1316 61.2260 61.4016 61.5882 61.8367 62.4019 62.5288 62.8474 62.8785 63.0548 63.1387 63.6262 63.9328 64.1036 64.3458 64.5399 64.9171 64.9802 65.2453 65.6510 66.2339 66.2883 66.7783 66.9461 67.7691 68.1420 68.7757 69.0027 69.2767 69.5049 69.7426 70.0209 70.3355 70.3684 70.5130 70.7667 70.8856 71.1345 71.4243 71.5958 71.7334 71.7920 71.8720 72.0957 72.2257 72.3006 72.4542 72.7243 72.7799 73.0375 73.4580 73.8757 73.9294 74.0584 74.1891 74.2522 74.3231 74.5631 74.7553 74.8081 75.0470 75.1686 75.5543 75.7415 75.8972 76.0081 76.2058 76.4655 76.5400 77.1494 77.3326 77.5385 77.7390 77.7882 77.9647 78.0398 78.1346 78.2710 78.4299 78.6852 78.8276 78.8444 78.9230 78.9718 79.2335 79.3180 79.3663 79.4966 79.5545 79.5585 79.7284 79.8690 80.0012 80.0453 80.1512 80.4586 80.5629 80.6281 80.8448 80.9534 81.1986 81.2517 81.4642 81.5805 81.6997 81.7980 81.8902 81.9973 82.0603 82.2891 82.3140 82.3937 82.7443 82.8301 82.8965 83.1073 83.2106 83.3082 83.4794 83.7106 83.8768 83.9422 84.1008 84.1780 84.2329 84.3517 84.4083 84.4340 84.6696 84.7408 84.9554 84.9934 85.2826 85.3480 85.3775 85.4938 85.5927 85.6733 85.8595 86.0550 86.1377 86.2716 86.5679 86.6658 86.8142 86.9162 87.0391 87.1710 87.3240 87.4970 87.6882 87.7327 87.9351 88.2147 88.3162 88.4012 88.4970 88.6743 88.7659 88.8228 88.8667 89.1184 89.1648 89.3561 89.5094 89.7005 89.8484 89.9601 90.1449 90.3237 90.4846 90.6963 90.8532 90.9341 91.0760 91.1753 91.2712 91.4424 91.6058 91.6274 91.7364 91.9242 92.0281 92.1865 92.3527 92.5069 92.5559 92.6372 92.8497 92.9104 93.1553 93.2342 93.3642 93.5137 93.6031 93.8168 93.9300 93.9580 94.0909 94.1910 94.2747 94.4355 94.5259 94.6302 94.8112 94.9902 95.0804 95.1996 95.3809 95.6852 95.7133 95.9868 96.0609 96.1477 96.1996 96.3822 96.4480 96.7561 96.8150 97.0116 97.0405 97.1567 97.2701 97.4782 97.5545 97.6335 97.8436 97.9469 98.0445 98.2060 98.3956 98.4366 98.7016 98.7791 98.8861 98.9657 99.1853 99.2574 99.3787 99.4737 99.6718 99.9587 99.9824 100.2060 100.2996 100.5220 100.7250 100.7795 100.9787 101.1128 101.2381 101.3460 101.5249 101.7883 102.1011 102.1641 102.1858 102.3268 102.4998 102.7073 102.7971 102.9770 103.0642 103.1554 103.3277 103.4056 103.4613 103.8696 104.0898 104.2710 104.4030 104.4766 104.6882 104.8827 104.9225 105.1812 105.3423 105.4022 105.6665 105.7497 105.9852 106.0549 106.1003 106.1839 106.5791 106.8049 107.0098 107.1433 107.3225 107.5301 107.5649 107.7504 107.9534 107.9812 108.0511 108.1399 108.4046 108.5518 108.6816 108.7767 108.8997 109.2987 109.4464 109.5335 109.7191 109.7866 109.9239 110.1313 110.1731 110.3230 110.4237 110.5360 110.6855 110.7247 110.8686 111.0014 111.1984 111.2875 111.4430 111.4769 111.6304 111.8440 111.9381 112.1446 112.2421 112.2873 112.4770 112.5598 112.6588 112.8718 112.9912 113.1869 113.2908 113.3472 113.4726 113.6913 113.7648 113.8509 114.1107 114.2014 114.2778 114.3635 114.4729 114.5828 114.6495 114.9120 114.9904 115.0439 115.1924 115.4554 115.5087 115.5700 115.7270 115.8112 115.8949 115.9794 116.1286 116.2090 116.4138 116.4399 116.5995 116.7163 116.9298 117.0260 117.1521 117.3235 117.5040 117.5479 117.6770 117.7949 118.0377 118.1240 118.3281 118.4595 118.6132 118.7658 118.9938 119.2612 119.3891 119.5001 119.6475 119.9060 120.0746 120.1653 120.3458 120.5141 120.8126 120.8484 120.8703 121.1762 121.2970 121.4409 121.5358 121.6911 121.7637 121.9959 122.2080 122.4487 122.5976 122.6787 122.8304 123.0336 123.0648 123.2210 123.3396 123.5271 123.7783 123.9040 124.2665 124.3948 124.6348 124.7874 125.0237 125.3566 125.5712 125.6998 125.7937 126.1036 126.2445 126.8407 126.8940 127.0423 127.1783 127.4388 127.6573 127.7721 128.0186 128.1891 128.3215 128.4939 128.6226 128.8981 129.0377 129.2593 129.3751 129.6451 129.7982 130.0438 130.1114 130.4000 130.6878 130.8858 131.1445 131.3338 131.5015 131.5975 131.8938 132.0281 132.1621 132.3182 132.4963 132.6015 132.7579 132.8657 133.0983 133.1447 133.3381 133.5169 133.6342 133.7395 133.9513 134.1255 134.2852 134.4318 134.6028 134.9978 135.3174 135.3440 135.6218 135.9893 136.0159 136.3241 136.4433 136.8397 137.4609 137.6701 137.8124 138.0957 138.6390 138.7203 139.1297 139.2789 139.5738 139.6078 140.2235 140.4309 140.6515 140.7905 140.8581 141.0458 141.4910 141.8061 141.9336 142.0940 142.1435 142.2536 142.3418 142.3895 142.4548 142.8337 142.8811 143.1986 143.3962 143.7364 143.9324 144.2738 144.5710 144.8110 145.0262 145.1027 145.1625 145.4971 145.5607 145.7819 146.0417 146.2605 146.5272 146.6324 146.8000 147.0412 147.3583 147.4198 147.5547 147.6748 147.8139 147.8756 148.2292 148.4324 148.5192 148.6727 148.9600 149.0086 149.1036 149.2548 149.3332 149.7812 149.8641 149.8955 150.2298 150.3256 150.4693 150.6790 150.7183 151.0914 151.2520 151.5187 151.7137 151.9669 152.2610 152.3454 152.5025 152.7308 152.9032 153.0318 153.1986 153.2552 153.4805 153.5946 153.6144 153.6520 154.1647 154.2318 154.4450 154.5553 155.1877 155.3576 155.5935 155.8412 156.0376 156.6287 156.7852 156.8430 156.9742 157.1250 157.1448 157.3901 157.5313 157.6165 157.8421 157.9276 158.1475 158.3735 158.6823 158.7651 159.1577 159.2630 159.4714 159.6870 159.8232 160.1036 160.7201 161.0639 161.6711 162.0801 162.8210 163.3295 164.1899 165.5768 166.1636 168.6146 168.7334 170.4513 172.6024 172.9968 173.3452 175.9959 176.9198 177.4087 178.5320 179.4252 183.3115 186.3637 187.4270 188.5190 188.7389 191.3154 193.6383 194.1595 195.3091 196.8415 199.8420 202.6158 205.8978 207.6026 207.6466 625.3411 625.6056 629.5334 631.8971 633.8550 636.8821 638.1821 639.5449 641.6354 642.3578 642.6768 643.6740 644.6901 645.7956 647.1523 647.9555 648.3732 650.9388 651.7364 1199.7283 1213.2542 1215.2163</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="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="56">-0.345959 -0.273806 -0.403971 -0.148920 -0.259805 -0.161898 0.367008 0.067545 -0.118825 -0.315300 -0.294729 -0.280652 -0.106627 -0.124327 -0.128097 0.049414 -0.269464 -0.164918 0.414285 0.141918 -0.258813 -0.228639 0.078988 0.071019 0.079805 0.083849 0.064727 0.080027 0.034595 0.088596 0.072031 0.085076 0.085202 0.103587 0.093766 0.091157 0.075920 0.084545 0.078117 0.083998 0.092021 0.080901 0.114818 0.071227 0.078685 0.087895 0.124987 0.091962 0.094096 0.060187 0.080175 0.103313 0.081397 0.076027 0.090840 0.081047</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="56">8.3460 8.2738 8.4040 6.1489 6.2598 6.1619 5.6330 5.9325 6.1188 6.3153 6.2947 6.2807 6.1066 6.1243 6.1281 5.9506 6.2695 6.1649 5.5857 5.8581 6.2588 6.2286 0.9210 0.9290 0.9202 0.9162 0.9353 0.9200 0.9654 0.9114 0.9280 0.9149 0.9148 0.8964 0.9062 0.9088 0.9241 0.9155 0.9219 0.9160 0.9080 0.9191 0.8852 0.9288 0.9213 0.9121 0.8750 0.9080 0.9059 0.9398 0.9198 0.8967 0.9186 0.9240 0.9092 0.9190</array>
                     <array dataType="xsd:double" dictRef="o:za" size="56">8.0000 8.0000 8.0000 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 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="56">-0.3460 -0.2738 -0.4040 -0.1489 -0.2598 -0.1619 0.3670 0.0675 -0.1188 -0.3153 -0.2947 -0.2807 -0.1066 -0.1243 -0.1281 0.0494 -0.2695 -0.1649 0.4143 0.1419 -0.2588 -0.2286 0.0790 0.0710 0.0798 0.0838 0.0647 0.0800 0.0346 0.0886 0.0720 0.0851 0.0852 0.1036 0.0938 0.0912 0.0759 0.0845 0.0781 0.0840 0.0920 0.0809 0.1148 0.0712 0.0787 0.0879 0.1250 0.0920 0.0941 0.0602 0.0802 0.1033 0.0814 0.0760 0.0908 0.0810</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.9944 2.1358 2.0940 3.8540 3.8663 3.8843 3.8146 3.7881 3.9197 3.9326 3.9121 3.9484 3.8725 3.9586 3.9490 3.6615 3.9237 3.8191 4.2249 3.8579 3.9084 3.9279 1.0208 1.0137 1.0032 1.0164 1.0133 1.0113 1.0221 1.0087 1.0182 1.0029 1.0095 1.0094 1.0132 1.0103 1.0064 1.0083 1.0040 1.0072 1.0134 0.9853 0.9937 0.9801 1.0295 0.9973 1.0396 0.9978 1.0372 1.0241 1.0092 1.0176 1.0085 1.0083 1.0112 1.0094</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.9944 2.1358 2.0940 3.8540 3.8663 3.8843 3.8146 3.7881 3.9197 3.9326 3.9121 3.9484 3.8725 3.9586 3.9490 3.6615 3.9237 3.8191 4.2249 3.8579 3.9084 3.9279 1.0208 1.0137 1.0032 1.0164 1.0133 1.0113 1.0221 1.0087 1.0182 1.0029 1.0095 1.0094 1.0132 1.0103 1.0064 1.0083 1.0040 1.0072 1.0134 0.9853 0.9937 0.9801 1.0295 0.9973 1.0396 0.9978 1.0372 1.0241 1.0092 1.0176 1.0085 1.0083 1.0112 1.0094</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="56">0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="55">1.0074 0.9687 1.1782 0.8733 1.9162 0.8927 0.9086 1.0300 1.0057 0.9320 1.0223 0.9971 0.9355 0.9961 1.0180 0.9516 0.9063 0.9034 0.9376 1.0208 0.9583 1.0098 1.0020 0.9857 0.9869 1.0031 0.9950 0.9970 0.9933 0.9975 0.9876 1.0011 1.8549 0.9756 0.9767 0.9888 0.9761 1.0556 0.9764 0.9176 1.6832 0.9912 0.9839 0.9926 1.0821 0.9901 0.9544 0.9618 1.0030 0.9868 0.9895 0.9862 0.9897 0.9929 0.9853</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 6 0 13 1 18 1 19 2 18 3 4 3 5 3 22 3 23 4 6 4 24 4 25 5 7 5 26 5 27 6 9 6 10 7 8 7 11 7 28 8 12 8 29 8 30 9 31 9 32 9 33 10 34 10 35 10 36 11 37 11 38 11 39 12 14 12 40 13 41 13 42 13 43 14 15 14 44 15 16 15 17 16 45 16 46 16 47 17 18 17 48 19 20 19 21 19 49 20 50 20 51 20 52 21 53 21 54 21 55</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023902656</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-970.293599439033</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-18.15490 17.92051 -0.23439 10.71003 -10.76934 -0.05932 6.15465 -5.37350 0.78115</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.81771</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.07846</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
